Mrv1652305221920452D          

 38 42  0  0  1  0            999 V2000
    0.4452    4.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4733    3.8841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9337    1.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6907    4.4225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7770    2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    3.6020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1105    2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3645    2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8522    1.8909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    3.6020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0770    2.1730    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5395    2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6020    3.6020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7770    3.6020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3645    1.4586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4842    2.4212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9955    1.0784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.1730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230    3.6020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0  0  0  0
 11  8  1  0  0  0  0
 13 12  1  0  0  0  0
 15 14  1  0  0  0  0
 18 16  2  0  0  0  0
 19 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 16  1  0  0  0  0
 21  8  1  0  0  0  0
 22  9  1  0  0  0  0
 23 20  1  0  0  0  0
 25  1  1  0  0  0  0
 25  2  1  0  0  0  0
 25 21  1  0  0  0  0
 25 22  1  0  0  0  0
 26  3  1  6  0  0  0
 26 12  1  0  0  0  0
 26 14  1  0  0  0  0
 26 19  1  0  0  0  0
 27  4  1  1  0  0  0
 27 13  1  0  0  0  0
 27 17  1  0  0  0  0
 27 24  1  6  0  0  0
 28  5  1  6  0  0  0
 28 10  1  0  0  0  0
 28 21  1  0  0  0  0
 28 23  1  0  0  0  0
 29  6  1  1  0  0  0
 29 15  1  0  0  0  0
 29 18  1  0  0  0  0
 30  7  1  6  0  0  0
 30 11  1  0  0  0  0
 30 23  1  0  0  0  0
 30 29  1  0  0  0  0
 31 20  2  0  0  0  0
 22 32  1  6  0  0  0
 33 24  2  0  0  0  0
 34 24  1  0  0  0  0
 19 35  1  6  0  0  0
 21 36  1  1  0  0  0
 22 37  1  1  0  0  0
 23 38  1  1  0  0  0
M  END
> <DATABASE_ID>
FDB020713

> <DATABASE_NAME>
foodb

> <SMILES>
[H][C@]1(O)CC[C@@]2(C)[C@@]([H])(CC[C@]3(C)[C@]2([H])C(=O)C=C2[C@]4([H])C[C@](C)(CC[C@]4(C)CC[C@@]32C)C(O)=O)C1(C)C

> <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>
55.174588341507615

> <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

> <FOODB_ID>
FDB020713

> <GENERIC_NAME>
Glycyrrhetic acid

$$$$