Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:01:10 UTC

Update Date

2022-03-07 02:55:52 UTC

HMDB ID

HMDB0038684

Secondary Accession Numbers

HMDB38684

Metabolite Identification

Common Name

Sageone

Description

Sageone belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. Based on a literature review a significant number of articles have been published on Sageone.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0038684
     RDKit          3D
Sageone
 46 48  0  0  0  0  0  0  0  0999 V2000
    4.8353    1.3052    0.3921 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4529   -0.0396   -0.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9794   -0.0798   -1.6003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9828   -0.1939   -0.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2128    0.8399    0.3324 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8352    0.7665    0.4293 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2190   -0.4374    0.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9685   -1.4949   -0.4206 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4443   -2.6874   -0.8284 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3444   -1.3497   -0.4897 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1181   -2.3900   -0.9446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2192   -0.5640    0.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9535    0.4680    0.5963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3708    1.6318    1.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0344    1.8990    0.8978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4050    0.3433    0.3538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0065    1.7265    0.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0462   -0.3910    1.5292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7232   -0.3855   -0.9281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1676   -1.7927   -0.9033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8918   -1.8188   -0.1565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3792   -2.8790    0.2263 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9473    1.4276    0.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4416    2.1294   -0.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4522    1.3967    1.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9639   -0.8451    0.3964 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0622   -1.1054   -1.9930 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0059    0.3456   -1.5763 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3784    0.5950   -2.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6341    1.8034    0.6487 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8617   -3.5024   -1.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8227   -3.2920   -1.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3837    1.4113    2.3875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0012    2.5404    1.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0002    2.7230    0.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5824    2.3269    1.7860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0439    1.6872   -0.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3764    2.3293   -0.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0112    2.1618    1.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1667    0.2712    2.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0433   -0.7389    1.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4179   -1.2510    1.8474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2797    0.1719   -1.7536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8284   -0.4309   -1.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8596   -2.5115   -0.4250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0043   -2.1202   -1.9606 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
  7 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 10  4  1  0
 21 12  1  0
 15  6  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  3 29  1  0
  5 30  1  0
  9 31  1  0
 11 32  1  0
 14 33  1  0
 14 34  1  0
 15 35  1  0
 15 36  1  0
 17 37  1  0
 17 38  1  0
 17 39  1  0
 18 40  1  0
 18 41  1  0
 18 42  1  0
 19 43  1  0
 19 44  1  0
 20 45  1  0
 20 46  1  0
M  END


  Mrv0541 05061310342D          

 22 24  0  0  0  0            999 V2000
    7.3954   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3954   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6701    0.1716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5886    0.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9829   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  8  7  1  0  0  0  0
 10  1  1  0  0  0  0
 10  2  1  0  0  0  0
 11  5  1  0  0  0  0
 11  9  2  0  0  0  0
 12  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13  6  1  0  0  0  0
 14  7  1  0  0  0  0
 15 11  1  0  0  0  0
 16 13  2  0  0  0  0
 16 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 12  2  0  0  0  0
 18 15  2  0  0  0  0
 18 17  1  0  0  0  0
 19  3  1  0  0  0  0
 19  4  1  0  0  0  0
 19  8  1  0  0  0  0
 19 13  1  0  0  0  0
 20 14  2  0  0  0  0
 21 17  1  0  0  0  0
 22 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038684

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C1=C(O)C(O)=C2C(CCC3=C2C(=O)CCC3(C)C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H24O3/c1-10(2)12-9-11-5-6-13-16(15(11)18(22)17(12)21)14(20)7-8-19(13,3)4/h9-10,21-22H,5-8H2,1-4H3

> <INCHI_KEY>
NPQAMUFQEFLLCY-UHFFFAOYSA-N

> <FORMULA>
C19H24O3

> <MOLECULAR_WEIGHT>
300.3921

> <EXACT_MASS>
300.172544634

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
34.36448989620346

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,6-dihydroxy-1,1-dimethyl-7-(propan-2-yl)-1,2,3,4,9,10-hexahydrophenanthren-4-one

> <ALOGPS_LOGP>
4.15

> <JCHEM_LOGP>
4.672107031666666

> <ALOGPS_LOGS>
-4.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.684937168346647

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.099790010070784

> <JCHEM_PKA_STRONGEST_BASIC>
-5.316275650259779

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
88.49009999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.70e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,6-dihydroxy-7-isopropyl-1,1-dimethyl-2,3,9,10-tetrahydrophenanthren-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038684
     RDKit          3D
Sageone
 46 48  0  0  0  0  0  0  0  0999 V2000
    4.8353    1.3052    0.3921 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4529   -0.0396   -0.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9794   -0.0798   -1.6003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9828   -0.1939   -0.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2128    0.8399    0.3324 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8352    0.7665    0.4293 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2190   -0.4374    0.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9685   -1.4949   -0.4206 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4443   -2.6874   -0.8284 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3444   -1.3497   -0.4897 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1181   -2.3900   -0.9446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2192   -0.5640    0.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9535    0.4680    0.5963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3708    1.6318    1.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0344    1.8990    0.8978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4050    0.3433    0.3538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0065    1.7265    0.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0462   -0.3910    1.5292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7232   -0.3855   -0.9281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1676   -1.7927   -0.9033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8918   -1.8188   -0.1565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3792   -2.8790    0.2263 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9473    1.4276    0.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4416    2.1294   -0.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4522    1.3967    1.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9639   -0.8451    0.3964 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0622   -1.1054   -1.9930 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0059    0.3456   -1.5763 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3784    0.5950   -2.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6341    1.8034    0.6487 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8617   -3.5024   -1.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8227   -3.2920   -1.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3837    1.4113    2.3875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0012    2.5404    1.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0002    2.7230    0.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5824    2.3269    1.7860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0439    1.6872   -0.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3764    2.3293   -0.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0112    2.1618    1.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1667    0.2712    2.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0433   -0.7389    1.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4179   -1.2510    1.8474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2797    0.1719   -1.7536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8284   -0.4309   -1.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8596   -2.5115   -0.4250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0043   -2.1202   -1.9606 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
  7 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 10  4  1  0
 21 12  1  0
 15  6  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  3 29  1  0
  5 30  1  0
  9 31  1  0
 11 32  1  0
 14 33  1  0
 14 34  1  0
 15 35  1  0
 15 36  1  0
 17 37  1  0
 17 38  1  0
 17 39  1  0
 18 40  1  0
 18 41  1  0
 18 42  1  0
 19 43  1  0
 19 44  1  0
 20 45  1  0
 20 46  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      13.805  -2.874   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.805  -0.206   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.118   0.320   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.832   1.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.415   1.127   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.875   1.127   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.565  -2.874   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.795  -1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.725  -0.206   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.035  -1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.185  -0.206   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.495  -1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.105  -0.206   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.105  -2.874   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.415  -1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.875  -1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.725  -2.874   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.185  -2.874   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.565  -0.206   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       6.875  -4.207   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      11.495  -4.207   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       8.415  -4.207   0.000  0.00  0.00           O+0
CONECT    1   10                                                            
CONECT    2   10                                                            
CONECT    3   19                                                            
CONECT    4   19                                                            
CONECT    5    6   11                                                       
CONECT    6    5   13                                                       
CONECT    7    8   14                                                       
CONECT    8    7   19                                                       
CONECT    9   11   12                                                       
CONECT   10    1    2   12                                                  
CONECT   11    5    9   15                                                  
CONECT   12    9   10   17                                                  
CONECT   13    6   16   19                                                  
CONECT   14    7   16   20                                                  
CONECT   15   11   16   18                                                  
CONECT   16   13   14   15                                                  
CONECT   17   12   18   21                                                  
CONECT   18   15   17   22                                                  
CONECT   19    3    4    8   13                                             
CONECT   20   14                                                            
CONECT   21   17                                                            
CONECT   22   18                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   48    0
END

COMPND    HMDB0038684
HETATM    1  C1  UNL     1       4.835   1.305   0.392  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.453  -0.040  -0.185  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.979  -0.080  -1.600  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.983  -0.194  -0.118  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.213   0.840   0.332  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.835   0.766   0.429  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.219  -0.437   0.042  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.969  -1.495  -0.421  1.00  0.00           C  
HETATM    9  O1  UNL     1       0.444  -2.687  -0.828  1.00  0.00           O  
HETATM   10  C9  UNL     1       2.344  -1.350  -0.490  1.00  0.00           C  
HETATM   11  O2  UNL     1       3.118  -2.390  -0.945  1.00  0.00           O  
HETATM   12  C10 UNL     1      -1.219  -0.564   0.144  1.00  0.00           C  
HETATM   13  C11 UNL     1      -1.954   0.468   0.596  1.00  0.00           C  
HETATM   14  C12 UNL     1      -1.371   1.632   1.279  1.00  0.00           C  
HETATM   15  C13 UNL     1       0.034   1.899   0.898  1.00  0.00           C  
HETATM   16  C14 UNL     1      -3.405   0.343   0.354  1.00  0.00           C  
HETATM   17  C15 UNL     1      -4.007   1.726   0.286  1.00  0.00           C  
HETATM   18  C16 UNL     1      -4.046  -0.391   1.529  1.00  0.00           C  
HETATM   19  C17 UNL     1      -3.723  -0.385  -0.928  1.00  0.00           C  
HETATM   20  C18 UNL     1      -3.168  -1.793  -0.903  1.00  0.00           C  
HETATM   21  C19 UNL     1      -1.892  -1.819  -0.156  1.00  0.00           C  
HETATM   22  O3  UNL     1      -1.379  -2.879   0.226  1.00  0.00           O  
HETATM   23  H1  UNL     1       5.947   1.428   0.405  1.00  0.00           H  
HETATM   24  H2  UNL     1       4.442   2.129  -0.227  1.00  0.00           H  
HETATM   25  H3  UNL     1       4.452   1.397   1.443  1.00  0.00           H  
HETATM   26  H4  UNL     1       4.964  -0.845   0.396  1.00  0.00           H  
HETATM   27  H5  UNL     1       5.062  -1.105  -1.993  1.00  0.00           H  
HETATM   28  H6  UNL     1       6.006   0.346  -1.576  1.00  0.00           H  
HETATM   29  H7  UNL     1       4.378   0.595  -2.244  1.00  0.00           H  
HETATM   30  H8  UNL     1       2.634   1.803   0.649  1.00  0.00           H  
HETATM   31  H9  UNL     1       0.862  -3.502  -1.172  1.00  0.00           H  
HETATM   32  H10 UNL     1       2.823  -3.292  -1.253  1.00  0.00           H  
HETATM   33  H11 UNL     1      -1.384   1.411   2.388  1.00  0.00           H  
HETATM   34  H12 UNL     1      -2.001   2.540   1.172  1.00  0.00           H  
HETATM   35  H13 UNL     1      -0.000   2.723   0.116  1.00  0.00           H  
HETATM   36  H14 UNL     1       0.582   2.327   1.786  1.00  0.00           H  
HETATM   37  H15 UNL     1      -5.044   1.687  -0.129  1.00  0.00           H  
HETATM   38  H16 UNL     1      -3.376   2.329  -0.402  1.00  0.00           H  
HETATM   39  H17 UNL     1      -4.011   2.162   1.317  1.00  0.00           H  
HETATM   40  H18 UNL     1      -4.167   0.271   2.396  1.00  0.00           H  
HETATM   41  H19 UNL     1      -5.043  -0.739   1.225  1.00  0.00           H  
HETATM   42  H20 UNL     1      -3.418  -1.251   1.847  1.00  0.00           H  
HETATM   43  H21 UNL     1      -3.280   0.172  -1.754  1.00  0.00           H  
HETATM   44  H22 UNL     1      -4.828  -0.431  -1.002  1.00  0.00           H  
HETATM   45  H23 UNL     1      -3.860  -2.511  -0.425  1.00  0.00           H  
HETATM   46  H24 UNL     1      -3.004  -2.120  -1.961  1.00  0.00           H  
CONECT    1    2   23   24   25
CONECT    2    3    4   26
CONECT    3   27   28   29
CONECT    4    5    5   10
CONECT    5    6   30
CONECT    6    7    7   15
CONECT    7    8   12
CONECT    8    9   10   10
CONECT    9   31
CONECT   10   11
CONECT   11   32
CONECT   12   13   13   21
CONECT   13   14   16
CONECT   14   15   33   34
CONECT   15   35   36
CONECT   16   17   18   19
CONECT   17   37   38   39
CONECT   18   40   41   42
CONECT   19   20   43   44
CONECT   20   21   45   46
CONECT   21   22   22
END

HMDB0038684
     RDKit          3D
Sageone
 46 48  0  0  0  0  0  0  0  0999 V2000
    4.8353    1.3052    0.3921 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4529   -0.0396   -0.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9794   -0.0798   -1.6003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9828   -0.1939   -0.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2128    0.8399    0.3324 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8352    0.7665    0.4293 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2190   -0.4374    0.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9685   -1.4949   -0.4206 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4443   -2.6874   -0.8284 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3444   -1.3497   -0.4897 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1181   -2.3900   -0.9446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2192   -0.5640    0.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9535    0.4680    0.5963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3708    1.6318    1.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0344    1.8990    0.8978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4050    0.3433    0.3538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0065    1.7265    0.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0462   -0.3910    1.5292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7232   -0.3855   -0.9281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1676   -1.7927   -0.9033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8918   -1.8188   -0.1565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3792   -2.8790    0.2263 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9473    1.4276    0.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4416    2.1294   -0.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4522    1.3967    1.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9639   -0.8451    0.3964 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0622   -1.1054   -1.9930 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0059    0.3456   -1.5763 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3784    0.5950   -2.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6341    1.8034    0.6487 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8617   -3.5024   -1.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8227   -3.2920   -1.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3837    1.4113    2.3875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0012    2.5404    1.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0002    2.7230    0.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5824    2.3269    1.7860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0439    1.6872   -0.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3764    2.3293   -0.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0112    2.1618    1.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1667    0.2712    2.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0433   -0.7389    1.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4179   -1.2510    1.8474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2797    0.1719   -1.7536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8284   -0.4309   -1.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8596   -2.5115   -0.4250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0043   -2.1202   -1.9606 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
  7 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 10  4  1  0
 21 12  1  0
 15  6  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  3 29  1  0
  5 30  1  0
  9 31  1  0
 11 32  1  0
 14 33  1  0
 14 34  1  0
 15 35  1  0
 15 36  1  0
 17 37  1  0
 17 38  1  0
 17 39  1  0
 18 40  1  0
 18 41  1  0
 18 42  1  0
 19 43  1  0
 19 44  1  0
 20 45  1  0
 20 46  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Sageone	MeSH

Chemical Formula

C₁₉H₂₄O₃

Average Molecular Weight

300.3921

Monoisotopic Molecular Weight

300.172544634

IUPAC Name

5,6-dihydroxy-1,1-dimethyl-7-(propan-2-yl)-1,2,3,4,9,10-hexahydrophenanthren-4-one

Traditional Name

5,6-dihydroxy-7-isopropyl-1,1-dimethyl-2,3,9,10-tetrahydrophenanthren-4-one

CAS Registry Number

142546-15-4

SMILES

CC(C)C1=C(O)C(O)=C2C(CCC3=C2C(=O)CCC3(C)C)=C1

InChI Identifier

InChI=1S/C19H24O3/c1-10(2)12-9-11-5-6-13-16(15(11)18(22)17(12)21)14(20)7-8-19(13,3)4/h9-10,21-22H,5-8H2,1-4H3

InChI Key

NPQAMUFQEFLLCY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Diterpenoids

Alternative Parents

Substituents

Abietane diterpenoid
Diterpenoid
Hydrophenanthrene
Phenanthrene
2-naphthol
1-naphthol
Naphthalene
Cyclohexenone
1-hydroxy-4-unsubstituted benzenoid
Benzenoid
Ketone
Organooxygen compound
Carbonyl group
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0038684)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038684)

Source

Endogenous

Endogenous (HMDB: HMDB0038684)

Plant

Plant (HMDB: HMDB0038684)

Animal

Animal (HMDB: HMDB0038684)

Exogenous

Food

Food (HMDB: HMDB0038684)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Herb

Common sage (FooDB: FOOD00165)

Tea

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0038684)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0038684)

Cellular process

Cell signaling (HMDB: HMDB0038684)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0038684)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0038684)

Nutrient

Nutrient (HMDB: HMDB0038684)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	2.64 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.027 g/L	ALOGPS
logP	4.15	ALOGPS
logP	4.67	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	9.1	ChemAxon
pKa (Strongest Basic)	-5.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.53 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	88.49 m³·mol⁻¹	ChemAxon
Polarizability	34.36 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	171.517	31661259
DarkChem	[M-H]-	171.355	31661259
DeepCCS	[M+H]+	180.997	30932474
DeepCCS	[M-H]-	178.639	30932474
DeepCCS	[M-2H]-	211.842	30932474
DeepCCS	[M+Na]+	187.09	30932474
AllCCS	[M+H]+	171.8	32859911
AllCCS	[M+H-H2O]+	168.6	32859911
AllCCS	[M+NH4]+	174.9	32859911
AllCCS	[M+Na]+	175.8	32859911
AllCCS	[M-H]-	181.1	32859911
AllCCS	[M+Na-2H]-	181.1	32859911
AllCCS	[M+HCOO]-	181.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Sageone	CC(C)C1=C(O)C(O)=C2C(CCC3=C2C(=O)CCC3(C)C)=C1	3559.6	Standard polar	33892256
Sageone	CC(C)C1=C(O)C(O)=C2C(CCC3=C2C(=O)CCC3(C)C)=C1	2577.0	Standard non polar	33892256
Sageone	CC(C)C1=C(O)C(O)=C2C(CCC3=C2C(=O)CCC3(C)C)=C1	2643.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Sageone,1TMS,isomer #1	CC(C)C1=CC2=C(C3=C(CC2)C(C)(C)CCC3=O)C(O)=C1O[Si](C)(C)C	2612.2	Semi standard non polar	33892256
Sageone,1TMS,isomer #2	CC(C)C1=CC2=C(C3=C(CC2)C(C)(C)CCC3=O)C(O[Si](C)(C)C)=C1O	2575.4	Semi standard non polar	33892256
Sageone,1TMS,isomer #3	CC(C)C1=CC2=C(C3=C(CC2)C(C)(C)CC=C3O[Si](C)(C)C)C(O)=C1O	2553.4	Semi standard non polar	33892256
Sageone,2TMS,isomer #1	CC(C)C1=CC2=C(C3=C(CC2)C(C)(C)CCC3=O)C(O[Si](C)(C)C)=C1O[Si](C)(C)C	2554.3	Semi standard non polar	33892256
Sageone,2TMS,isomer #2	CC(C)C1=CC2=C(C3=C(CC2)C(C)(C)CC=C3O[Si](C)(C)C)C(O)=C1O[Si](C)(C)C	2510.4	Semi standard non polar	33892256
Sageone,2TMS,isomer #3	CC(C)C1=CC2=C(C3=C(CC2)C(C)(C)CC=C3O[Si](C)(C)C)C(O[Si](C)(C)C)=C1O	2495.1	Semi standard non polar	33892256
Sageone,3TMS,isomer #1	CC(C)C1=CC2=C(C3=C(CC2)C(C)(C)CC=C3O[Si](C)(C)C)C(O[Si](C)(C)C)=C1O[Si](C)(C)C	2454.1	Semi standard non polar	33892256
Sageone,3TMS,isomer #1	CC(C)C1=CC2=C(C3=C(CC2)C(C)(C)CC=C3O[Si](C)(C)C)C(O[Si](C)(C)C)=C1O[Si](C)(C)C	2617.4	Standard non polar	33892256
Sageone,1TBDMS,isomer #1	CC(C)C1=CC2=C(C3=C(CC2)C(C)(C)CCC3=O)C(O)=C1O[Si](C)(C)C(C)(C)C	2861.3	Semi standard non polar	33892256
Sageone,1TBDMS,isomer #2	CC(C)C1=CC2=C(C3=C(CC2)C(C)(C)CCC3=O)C(O[Si](C)(C)C(C)(C)C)=C1O	2809.8	Semi standard non polar	33892256
Sageone,1TBDMS,isomer #3	CC(C)C1=CC2=C(C3=C(CC2)C(C)(C)CC=C3O[Si](C)(C)C(C)(C)C)C(O)=C1O	2798.1	Semi standard non polar	33892256
Sageone,2TBDMS,isomer #1	CC(C)C1=CC2=C(C3=C(CC2)C(C)(C)CCC3=O)C(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	2978.3	Semi standard non polar	33892256
Sageone,2TBDMS,isomer #2	CC(C)C1=CC2=C(C3=C(CC2)C(C)(C)CC=C3O[Si](C)(C)C(C)(C)C)C(O)=C1O[Si](C)(C)C(C)(C)C	3000.6	Semi standard non polar	33892256
Sageone,2TBDMS,isomer #3	CC(C)C1=CC2=C(C3=C(CC2)C(C)(C)CC=C3O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1O	2947.2	Semi standard non polar	33892256
Sageone,3TBDMS,isomer #1	CC(C)C1=CC2=C(C3=C(CC2)C(C)(C)CC=C3O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	3090.4	Semi standard non polar	33892256
Sageone,3TBDMS,isomer #1	CC(C)C1=CC2=C(C3=C(CC2)C(C)(C)CC=C3O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	3161.0	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Sageone GC-MS (Non-derivatized) - 70eV, Positive	splash10-0adu-0090000000-69fbac2719f1812f8a8d	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sageone GC-MS (2 TMS) - 70eV, Positive	splash10-004i-4005900000-48c2a0cfbd1eb4ad6787	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sageone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sageone 10V, Positive-QTOF	splash10-0udi-0049000000-d253267cfa8884c925c0	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sageone 20V, Positive-QTOF	splash10-0uk9-3792000000-a45826a4ea47f85c307e	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sageone 40V, Positive-QTOF	splash10-1009-9880000000-049fd78de79e1232cd03	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sageone 10V, Negative-QTOF	splash10-0002-0090000000-454a6cec61304bae3f32	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sageone 20V, Negative-QTOF	splash10-0002-0090000000-62de7a150e3f529aae9c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sageone 40V, Negative-QTOF	splash10-000x-2090000000-1d81179db2897b79189d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sageone 10V, Negative-QTOF	splash10-0002-0090000000-dd82c6133109d0e6e28e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sageone 20V, Negative-QTOF	splash10-0002-0090000000-6c69be9a3163118eb313	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sageone 40V, Negative-QTOF	splash10-05no-0390000000-7eeac9848aceb7bb7aa2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sageone 10V, Positive-QTOF	splash10-0udi-0009000000-30b1b8a283c2067e5218	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sageone 20V, Positive-QTOF	splash10-0udi-0094000000-315301e0bc70d23ac1c1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sageone 40V, Positive-QTOF	splash10-0006-3290000000-7ce1b3a172e6ed27a051	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB018088

KNApSAcK ID

Not Available

Chemspider ID

4982318

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6481824

PDB ID

Not Available

ChEBI ID

174876

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1870511

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Sageone (HMDB0038684)

MOL for HMDB0038684 (Sageone)

3D MOL for HMDB0038684 (Sageone)

3D SDF for HMDB0038684 (Sageone)

3D-SDF for HMDB0038684 (Sageone)

PDB for HMDB0038684 (Sageone)

3D PDB for HMDB0038684 (Sageone)

SMILES for HMDB0038684 (Sageone)

INCHI for HMDB0038684 (Sageone)

Structure for HMDB0038684 (Sageone)

3D Structure for HMDB0038684 (Sageone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra