Glycyrrhetinic acid ChEBI
  Mrv1572001071617252D          

 37 41  0  0  1  0            999 V2000
    3.8375   -4.0768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1193   -4.5140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1193   -5.3259    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8375   -5.7318    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5558   -5.3259    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2740   -5.7318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0234   -5.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0234   -4.5140    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2740   -4.0768    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5558   -4.5140    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2740   -3.2649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0234   -2.8590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7416   -3.2649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7416   -4.0768    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4598   -4.5140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1780   -4.0768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1780   -3.2649    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4598   -2.8590    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4598   -2.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1780   -1.6099    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8650   -2.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8962   -2.8590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5253   -6.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1498   -6.4188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5558   -3.6709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9921   -3.7334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7416   -4.9512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1468   -2.4531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6784   -0.9542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6152   -0.9230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5558   -6.1066    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2740   -4.8887    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4598   -3.6709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4270   -0.9542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2405   -0.2047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4323   -5.7318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5870   -2.8278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  1  0  0  0  0
  8 26  1  1  0  0  0
 14  8  1  0  0  0  0
  9  8  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  0  0  0  0
 14 27  1  6  0  0  0
  1 10  1  0  0  0  0
 10 25  1  1  0  0  0
  5 10  1  0  0  0  0
  9 10  1  0  0  0  0
 11  9  1  0  0  0  0
  9 32  1  6  0  0  0
 18 13  1  0  0  0  0
 12 13  2  0  0  0  0
 19 18  1  0  0  0  0
 17 18  1  0  0  0  0
 18 33  1  1  0  0  0
  6  5  1  0  0  0  0
  4  5  1  0  0  0  0
  5 31  1  6  0  0  0
 16 17  1  0  0  0  0
 22 17  1  0  0  0  0
 17 28  1  1  0  0  0
  6  7  1  0  0  0  0
 16 15  1  0  0  0  0
 12 11  1  0  0  0  0
 37 11  2  0  0  0  0
  3  4  1  0  0  0  0
  4 23  1  6  0  0  0
  4 24  1  1  0  0  0
 20 19  1  0  0  0  0
 20 30  1  1  0  0  0
 20 29  1  6  0  0  0
 21 20  1  0  0  0  0
 21 22  1  0  0  0  0
  2  1  1  0  0  0  0
  2  3  1  0  0  0  0
  3 36  1  1  0  0  0
 35 30  1  0  0  0  0
 34 30  2  0  0  0  0
M  END
> <DATABASE_ID>
DB13089

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12C[C@](C)(CC[C@]1(C)CC[C@]1(C)C2=CC(=O)[C@]2([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/t19-,21-,22-,23+,26+,27-,28-,29+,30+/m0/s1

> <INCHI_KEY>
MPDGHEJMBKOTSU-YKLVYJNSSA-N

> <FORMULA>
C30H46O4

> <MOLECULAR_WEIGHT>
470.694

> <EXACT_MASS>
470.339609961

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
55.22401110526397

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4aS,6aS,6bR,8aR,10S,12aS,12bR,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-2-carboxylic acid

> <ALOGPS_LOGP>
5.45

> <JCHEM_LOGP>
6.031328036333333

> <ALOGPS_LOGS>
-5.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.48941909028516

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.444331881347185

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8351069321304386

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
134.2685

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.72e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
jintan

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13089

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Enoxolone

> <SYNONYMS>
Enoxolona; Enoxolone; Glycyrrhetic Acid

> <SALTS>
Enoxolone aluminum; Enoxolone sodium; Potassium glycyrrhetinate

$$$$