Mrv1718006281817542D          

 37 40  0  0  0  0            999 V2000
   -4.1145    2.6805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7909    2.1421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4865   -2.6805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4840   -2.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3978   -0.2089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2802   -2.1261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0233   -2.2345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4377    0.5816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4127    0.6137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9190    1.2650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2263    0.0814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5857   -0.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8120   -1.3685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4266   -2.3915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0221   -0.4993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5954    0.7266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2099   -0.3541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1292   -1.8315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6145   -2.2463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6081    2.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7581   -0.5492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5827   -0.5760    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9584   -1.7608    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8660   -0.8396    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3024   -1.2753    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7705   -1.9060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6781   -0.9848    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4778   -1.3251    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3342   -1.4703    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0891    0.0752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1145   -1.4205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7404   -0.4310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0539   -0.6944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2322    0.1708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4902   -1.1301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1463   -1.6156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827   -2.0512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0  0  0  0
 12 11  1  0  0  0  0
 16  9  1  0  0  0  0
 17 15  1  0  0  0  0
 18 13  1  0  0  0  0
 19 14  1  0  0  0  0
 20  1  1  0  0  0  0
 20  2  1  0  0  0  0
 20 10  2  0  0  0  0
 21 11  1  0  0  0  0
 22 13  1  0  0  0  0
 22 21  1  0  0  0  0
 23 14  1  0  0  0  0
 24 12  1  0  0  0  0
 25 15  1  0  0  0  0
 26  3  1  0  0  0  0
 26  4  1  0  0  0  0
 23 26  1  0  0  0  0
 25 26  1  0  0  0  0
 27  5  1  6  0  0  0
 27 17  1  0  0  0  0
 27 23  1  0  0  0  0
 24 27  1  0  0  0  0
 28  6  1  1  0  0  0
 28 18  1  0  0  0  0
 28 21  1  0  0  0  0
 29  7  1  6  0  0  0
 29 19  1  0  0  0  0
 24 29  1  0  0  0  0
 29 28  1  0  0  0  0
 30  8  1  0  0  0  0
 30 16  1  0  0  0  0
 22 30  1  6  0  0  0
 25 31  1  0  0  0  0
 32 30  1  0  0  0  0
 33 21  1  0  0  0  0
 22 34  1  1  0  0  0
 23 35  1  1  0  0  0
 24 36  1  1  0  0  0
 25 37  1  1  0  0  0
M  END
> <DATABASE_ID>
DB14152

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(CC[C@]2(C)C1([H])CC[C@]1([H])[C@@]3(C)CC[C@]([H])(O)C(C)(C)[C@]3([H])CC[C@@]21C)C(C)(O)CCC=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C30H52O2/c1-20(2)10-9-16-30(8,32)22-13-18-28(6)21(22)11-12-24-27(5)17-15-25(31)26(3,4)23(27)14-19-29(24,28)7/h10,21-25,31-32H,9,11-19H2,1-8H3/t21?,22-,23-,24+,25-,27-,28+,29+,30?/m0/s1

> <INCHI_KEY>
NLHQJXWYMZLQJY-SWIZOJJJSA-N

> <FORMULA>
C30H52O2

> <MOLECULAR_WEIGHT>
444.744

> <EXACT_MASS>
444.396730914

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
55.91228507299693

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3aR,3bR,5aR,7S,9aR,9bR)-1-(2-hydroxy-6-methylhept-5-en-2-yl)-3a,3b,6,6,9a-pentamethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-7-ol

> <ALOGPS_LOGP>
6.39

> <JCHEM_LOGP>
6.840702601999999

> <ALOGPS_LOGS>
-6.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.48943339017772

> <JCHEM_PKA_STRONGEST_BASIC>
-0.2623169539299025

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
135.64339999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.82e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3aR,3bR,5aR,7S,9aR,9bR)-1-(2-hydroxy-6-methylhept-5-en-2-yl)-3a,3b,6,6,9a-pentamethyl-dodecahydro-1H-cyclopenta[a]phenanthren-7-ol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB14152

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Ginsenosides

> <SYNONYMS>
Ginseng root-neutral saponins; Ginsenoside; Neutral saponins of panax ginseng root

> <PRODUCTS>
HERBAL IRON Enriched Moisture; HERBAL IRON Enriched Moisture Skin Toner; Herbal Iron Brilliant Performance for Brightening and Wrinkle Free; Qwg-1000; Ruby Cell 4u Rg3 Pure

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