Mrv0541 02231220312D          

 21 24  0  0  1  0            999 V2000
   12.8451  -13.0093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9209  -13.8200    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2109  -13.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4921  -13.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4833  -14.6296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1933  -15.0497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1846  -15.8748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4658  -16.2795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7558  -15.8593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0370  -16.2642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0282  -17.0892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3270  -15.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6082  -16.2488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3357  -15.0190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0545  -14.6142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7645  -15.0344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9121  -14.6449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6938  -14.9080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1858  -14.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7083  -13.5737    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.0126  -12.7649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2 17  1  0  0  0  0
  2 20  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
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6 17  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
  9 16  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  1  0  0  0
M  END
> <DATABASE_ID>
FDB023787

> <DATABASE_NAME>
foodb

> <SMILES>
C[C@]12CCC3C(CCC4=C3C=CC(O)=C4O)C1CC[C@@H]2O

> <INCHI_IDENTIFIER>
InChI=1S/C18H24O3/c1-18-9-8-11-10-4-6-15(19)17(21)13(10)3-2-12(11)14(18)5-7-16(18)20/h4,6,11-12,14,16,19-21H,2-3,5,7-9H2,1H3/t11?,12?,14?,16-,18-/m0/s1

> <INCHI_KEY>
QOZFCKXEVSGWGS-JNYWYMJGSA-N

> <FORMULA>
C18H24O3

> <MOLECULAR_WEIGHT>
288.3814

> <EXACT_MASS>
288.172544634

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
32.83145176074102

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(14S,15S)-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2(7),3,5-triene-5,6,14-triol

> <ALOGPS_LOGP>
3.34

> <JCHEM_LOGP>
3.4419360066666673

> <ALOGPS_LOGS>
-3.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.069954787986774

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.694773077190685

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8839974157009808

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
81.8856

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.57e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(14S,15S)-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2(7),3,5-triene-5,6,14-triol

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB023787

> <GENERIC_NAME>
4-Hydroxyestradiol

$$$$