Mrv2104 08242113162D          

 25 27  0  0  1  0            999 V2000
    2.8087    1.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3962    0.3057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8087   -0.4086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5712    0.3057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1587   -0.4086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3337   -0.4086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0787    0.3057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3337    1.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1587    1.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0787    1.7347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9037    1.7347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3162    1.0202    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9037    0.3057    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3162   -0.4086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1412   -0.4086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5537    0.3057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1412    1.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8408    1.4574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1700    1.8447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4912   -0.4086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9037   -1.1231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3065   -1.0911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4199   -1.2291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5712   -1.1231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1587   -1.8376    0.0000 C   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
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  6  0  0  0
 12 13  1  0  0  0  0
 13  7  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 13 20  1  6  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
  6 23  1  0  0  0  0
  5 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002023

> <DATABASE_NAME>
phytohub

> <SMILES>
COC1=C(C=C2CC[C@H]3C(C)(C)CCC[C@]3(C(O)=O)C2=C1O)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C21H30O4/c1-12(2)14-11-13-7-8-15-20(3,4)9-6-10-21(15,19(23)24)16(13)17(22)18(14)25-5/h11-12,15,22H,6-10H2,1-5H3,(H,23,24)/t15-,21+/m0/s1

> <INCHI_KEY>
QQNSARJGBPMQDI-YCRPNKLZSA-N

> <FORMULA>
C21H30O4

> <MOLECULAR_WEIGHT>
346.467

> <EXACT_MASS>
346.214409446

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.3569064534135024e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
39.31962790810512

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4aR,10aS)-5-hydroxy-6-methoxy-1,1-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-4a-carboxylic acid

> <ALOGPS_LOGP>
4.68

> <JCHEM_LOGP>
5.287528140666668

> <ALOGPS_LOGS>
-4.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.954102851953087

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.331572871998162

> <JCHEM_PKA_STRONGEST_BASIC>
-4.884940048366394

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
97.88809999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.04e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4aR,10aS)-5-hydroxy-7-isopropyl-6-methoxy-1,1-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$