Mrv1718005171816422D          

 39 43  0  0  0  0            999 V2000
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   -2.1443   -1.7467    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5591   -2.4597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8559   -0.5078    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8559   -1.3366    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1405   -0.0894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4254   -0.5078    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4244   -1.3366    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7102   -1.7476    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0075   -1.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7123   -0.0903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0022   -0.5083    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0099    1.1443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7115    0.7351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7246    0.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7140   -0.0974    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4181   -0.5160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1372   -0.1157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4393    1.1312    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1447    0.7070    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8607    1.1036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8777    1.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1723    2.3502    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4499    1.9521    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4328    0.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5748   -0.0956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5730   -1.7519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1469   -3.1787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7102   -2.5764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0056    0.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7059   -0.9222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1879    3.1787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7391    2.3782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8570    0.2957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8570   -0.5328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5748    0.7099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4287   -2.1612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7172   -0.9181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4341    0.3040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  3  1  6  0  0  0
  5  2  1  0  0  0  0
  2  8  1  0  0  0  0
  3 28  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 26  1  6  0  0  0
  5 27  1  1  0  0  0
  7  6  1  0  0  0  0
  7 11  1  0  0  0  0
  7 25  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 37  1  6  0  0  0
  9 10  1  0  0  0  0
  9 29  1  1  0  0  0
 10 12  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 38  1  6  0  0  0
 12 16  1  0  0  0  0
 12 30  1  1  0  0  0
 15 13  2  0  0  0  0
 13 14  1  0  0  0  0
 15 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 31  1  6  0  0  0
 17 18  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  1  0  0  0  0
 19 24  1  0  0  0  0
 19 39  1  1  0  0  0
 20 34  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 32  1  6  0  0  0
 24 33  1  1  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
M  END
> <DATABASE_ID>
DB14037

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]12CC=C3[C@]4([H])[C@@H](C)[C@H](C)CC[C@@]4(CC[C@@]3(C)[C@]1(C)C[C@@H](O)[C@@]1([H])[C@](C)(CO)[C@@H](O)[C@H](O)C[C@]21C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H48O6/c1-16-9-10-30(25(35)36)12-11-28(5)18(22(30)17(16)2)7-8-21-26(3)13-20(33)24(34)27(4,15-31)23(26)19(32)14-29(21,28)6/h7,16-17,19-24,31-34H,8-15H2,1-6H3,(H,35,36)/t16-,17+,19-,20-,21-,22+,23-,24+,26-,27+,28-,29-,30+/m1/s1

> <INCHI_KEY>
PRAUVHZJPXOEIF-AOLYGAPISA-N

> <FORMULA>
C30H48O6

> <MOLECULAR_WEIGHT>
504.708

> <EXACT_MASS>
504.345089266

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
57.47205405666678

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,4aS,6aS,6bR,8R,8aR,9R,10R,11R,12aR,12bR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

> <ALOGPS_LOGP>
3.52

> <JCHEM_LOGP>
2.9173658490000003

> <ALOGPS_LOGS>
-4.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.530807290751863

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.644743565244088

> <JCHEM_PKA_STRONGEST_BASIC>
-2.789446682069287

> <JCHEM_POLAR_SURFACE_AREA>
118.22

> <JCHEM_REFRACTIVITY>
138.4267

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.56e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
madecassic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB14037

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Madecassic acid

> <SYNONYMS>
6β-hydroxyasiatic acid; Brahmic acid

> <PRODUCTS>
Callicos CellAwake Mask madecassol; Centella Scar Ylang Ylang; Karatica Im Cica Essence Pack; Troiareuke Acsen Recovery

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