Mrv1652309112102062D
21 24 0 0 0 0 999 V2000
4.3228 -0.9107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9629 -0.1684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4311 -0.7991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6190 -0.6539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3387 0.1221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8705 0.7528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6826 0.6076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3340 1.1139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0168 0.6509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7875 -0.1416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2939 -0.7929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5902 1.5287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7781 1.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4978 2.4498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2463 1.0432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5266 0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9948 -0.3634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1827 -0.2182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0976 0.5577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4342 1.1884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9098 0.7029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
2 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
2 10 1 0 0 0 0
10 11 1 0 0 0 0
6 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
15 16 2 0 0 0 0
5 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
15 20 1 0 0 0 0
19 21 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0247084
> <DATABASE_NAME>
hmdb
> <SMILES>
CC12CCC3C(CC(=O)C4=C3C=CC(O)=C4)C1CCC2O
> <INCHI_IDENTIFIER>
InChI=1S/C18H22O3/c1-18-7-6-12-11-3-2-10(19)8-14(11)16(20)9-13(12)15(18)4-5-17(18)21/h2-3,8,12-13,15,17,19,21H,4-7,9H2,1H3
> <INCHI_KEY>
ZHTDDOWJIRXOMA-UHFFFAOYSA-N
> <FORMULA>
C18H22O3
> <MOLECULAR_WEIGHT>
286.371
> <EXACT_MASS>
286.156894568
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
43
> <JCHEM_AVERAGE_POLARIZABILITY>
32.142761350719766
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
5,14-dihydroxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-trien-8-one
> <ALOGPS_LOGP>
2.52
> <JCHEM_LOGP>
2.601125974666668
> <ALOGPS_LOGS>
-3.80
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
16.74651901119167
> <JCHEM_PKA_STRONGEST_ACIDIC>
8.882314754555972
> <JCHEM_PKA_STRONGEST_BASIC>
-0.8840004252357397
> <JCHEM_POLAR_SURFACE_AREA>
57.53
> <JCHEM_REFRACTIVITY>
80.69120000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
0
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
4.59e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
5,14-dihydroxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-trien-8-one
> <JCHEM_VEBER_RULE>
0
$$$$