Medicagenic acid
  Mrv2104 06072104192D          
  Mrv0541 05151309432D          
 36 40  0  0  1  0            999 V2000
    2.0083   -1.4987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0212    0.1579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4454   -2.9069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0775    0.9459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2547   -2.2255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4007   -0.2473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5941   -0.2691    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9082    0.1268    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1874   -0.2746    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2800    0.1268    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1810   -1.0996    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6068   -1.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2800    0.9189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8955   -1.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9880    1.3423    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4401   -1.5350    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9082    0.9189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9880   -0.2966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4532    0.1721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7057    0.9354    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1032   -0.8759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7057    0.1103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5941    1.3150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1935    0.5174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6959   -1.1053    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7025   -0.2460    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5509   -0.6174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9682    2.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4533    1.3593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7057    2.6426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4533    2.2187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8387   -2.2194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0468   -2.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3947    0.5447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0938    3.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3017    3.3239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 25  1  1  1  0  0  0
 26  2  1  1  0  0  0
  3 33  1  0  0  0  0
  4 34  1  0  0  0  0
  5 33  2  0  0  0  0
  6 34  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 21  1  1  0  0  0
  8  9  1  0  0  0  0
  8 17  1  1  0  0  0
  9 11  1  0  0  0  0
  9 19  1  0  0  0  0
  9 24  1  1  0  0  0
 10 13  1  0  0  0  0
 10 18  1  0  0  0  0
 10 27  1  6  0  0  0
 11 14  1  1  0  0  0
 11 16  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  2  0  0  0  0
 15 20  1  0  0  0  0
 15 28  1  6  0  0  0
 16 25  1  0  0  0  0
 16 32  1  1  0  0  0
 16 33  1  0  0  0  0
 17 23  1  0  0  0  0
 18 22  1  0  0  0  0
 19 26  1  0  0  0  0
 20 22  1  0  0  0  0
 20 29  1  0  0  0  0
 20 34  1  1  0  0  0
 25 26  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 31  1  0  0  0  0
 30 35  1  0  0  0  0
 30 36  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000178

> <DATABASE_NAME>
phytohub

> <SMILES>
CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O)[C@](C)([C@@H]5CC[C@@]34C)C(O)=O)[C@@H]2C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H46O6/c1-25(2)11-13-30(24(35)36)14-12-27(4)17(18(30)15-25)7-8-20-26(3)16-19(31)22(32)29(6,23(33)34)21(26)9-10-28(20,27)5/h7,18-22,31-32H,8-16H2,1-6H3,(H,33,34)(H,35,36)/t18-,19-,20+,21+,22-,26+,27+,28+,29-,30-/m0/s1

> <INCHI_KEY>
IDGXIXSKISLYAC-WNTKNEGGSA-N

> <FORMULA>
C30H46O6

> <MOLECULAR_WEIGHT>
502.692

> <EXACT_MASS>
502.329439201

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.992567809907701

> <JCHEM_AVERAGE_POLARIZABILITY>
56.62235763181093

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-2,3-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-4,8a-dicarboxylic acid

> <ALOGPS_LOGP>
4.15

> <JCHEM_LOGP>
4.711622425333335

> <ALOGPS_LOGS>
-4.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.928323848435747

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.282658569011439

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1694008449601303

> <JCHEM_POLAR_SURFACE_AREA>
115.06

> <JCHEM_REFRACTIVITY>
136.7032

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.10e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
medicagenic acid

> <JCHEM_VEBER_RULE>
0

$$$$