Mrv1718006121812052D          

 38 42  0  0  0  0            999 V2000
   -3.7125   -0.3572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -0.3572    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4750   -1.0716    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8875   -1.7861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.0716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.3572    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8250   -1.0716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.3572    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -1.0716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8249   -1.0716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2374   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0624   -0.3572    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4749   -1.0716    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0624   -1.7861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -1.0716    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7125   -1.7861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4749    0.3572    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8874    1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4749    1.7861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    1.0717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0624    1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2374    1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8249    0.3572    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4124    1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.3572    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0862    1.1777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    0.3572    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4750    0.3572    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3317    1.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2502    0.6394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3935    1.4518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1500    1.2232    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5624   -1.2232    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9125   -1.2232    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 22  2  0  0  0  0
 20 21  1  0  0  0  0
 19 20  1  6  0  0  0
 27 28  1  6  0  0  0
  6  7  1  6  0  0  0
 32 33  1  6  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 19 18  1  0  0  0  0
 19 12  1  0  0  0  0
 23 19  1  0  0  0  0
 29 27  1  0  0  0  0
 27  8  1  0  0  0  0
 25 27  1  0  0  0  0
  6  8  1  0  0  0  0
  6 31  1  0  0  0  0
  5  6  1  0  0  0  0
 17 18  1  0  0  0  0
  9 10  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  2  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 12 11  1  0  0  0  0
 12 13  1  0  0  0  0
 11 25  1  0  0  0  0
 32 31  1  0  0  0  0
 32 34  1  0  0  0  0
  2 32  1  0  0  0  0
 25 26  1  1  0  0  0
  5  3  1  0  0  0  0
  3  2  1  0  0  0  0
  3  4  1  1  0  0  0
 34 35  1  0  0  0  0
  2  1  1  6  0  0  0
 15 17  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 15 16  1  1  0  0  0
 31 36  1  1  0  0  0
 12 37  1  6  0  0  0
  8 38  1  1  0  0  0
M  END
> <DATABASE_ID>
DB14054

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CC[C@]3(C)[C@]([H])(CC=C4[C@]5([H])[C@@H](C)[C@H](C)CC[C@@]5(CC[C@@]34C)C(O)=O)[C@@]1(C)C[C@@H](O)[C@H](O)[C@@]2(C)CO

> <INCHI_IDENTIFIER>
InChI=1S/C30H48O5/c1-17-9-12-30(25(34)35)14-13-28(5)19(23(30)18(17)2)7-8-22-26(3)15-20(32)24(33)27(4,16-31)21(26)10-11-29(22,28)6/h7,17-18,20-24,31-33H,8-16H2,1-6H3,(H,34,35)/t17-,18+,20-,21-,22-,23+,24+,26+,27+,28-,29-,30+/m1/s1

> <INCHI_KEY>
JXSVIVRDWWRQRT-UYDOISQJSA-N

> <FORMULA>
C30H48O5

> <MOLECULAR_WEIGHT>
488.6991

> <EXACT_MASS>
488.350174646

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
56.63270198508151

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,4aS,6aS,6bR,8aR,9R,10R,11R,12aR,12bR,14bS)-10,11-dihydroxy-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>
4.81

> <JCHEM_LOGP>
4.2261306460000005

> <ALOGPS_LOGS>
-4.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.553793907295336

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.744125421269486

> <JCHEM_PKA_STRONGEST_BASIC>
-2.787482617442854

> <JCHEM_POLAR_SURFACE_AREA>
97.99

> <JCHEM_REFRACTIVITY>
136.8342

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.14e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
asiatic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB14054

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Asiatic acid

> <SYNONYMS>
Dammarolic acid

> <PRODUCTS>
Centella Scar Ylang Ylang; Karatica Im Cica Essence Pack; Troiareuke Acsen Recovery

$$$$