Mrv1652305261923522D          

 21 24  0  0  1  0            999 V2000
    8.5107   -5.6081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0288   -8.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8997   -7.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7479   -8.4728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6189   -7.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0572   -6.4022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7764   -5.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5999   -8.8606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2582   -7.5076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3191   -8.4563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8902   -8.4398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3286   -7.6314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0478   -7.2271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7574   -7.6478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4766   -7.2436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7508   -6.8457    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2736   -6.1728    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4861   -6.4186    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1711   -8.8441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5758   -6.8553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5376   -5.3911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 18  1  1  1  0  0  0
  2 10  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3 11  1  0  0  0  0
 14  4  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
 13  6  1  0  0  0  0
  7 18  1  0  0  0  0
  8 11  2  0  0  0  0
  8 10  1  0  0  0  0
 15  9  1  0  0  0  0
  9 16  1  0  0  0  0
 10 12  2  0  0  0  0
 11 19  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 18  1  0  0  0  0
 16 20  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  1  6  0  0  0
M  END
> <DATABASE_ID>
FDB021978

> <DATABASE_NAME>
foodb

> <SMILES>
C[C@]12CCC3C(CCC4=C3C=CC(O)=C4)C1C[C@@H](O)[C@H]2O

> <INCHI_IDENTIFIER>
InChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13?,14?,15?,16-,17-,18+/m1/s1

> <INCHI_KEY>
PROQIPRRNZUXQM-MAHASAQBSA-N

> <FORMULA>
C18H24O3

> <MOLECULAR_WEIGHT>
288.3814

> <EXACT_MASS>
288.172544634

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
32.94890836664017

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(13R,14S,15S)-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-triene-5,13,14-triol

> <ALOGPS_LOGP>
2.54

> <JCHEM_LOGP>
2.6705977213333343

> <ALOGPS_LOGS>
-3.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.6240954646046

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.326834303487214

> <JCHEM_PKA_STRONGEST_BASIC>
-3.15653538815926

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
81.26619999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.19e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(13R,14S,15S)-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-triene-5,13,14-triol

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB021978

> <GENERIC_NAME>
17-Epiestriol

$$$$