Mrv1909 03022015292D          

 26 28  0  0  0  0            999 V2000
    0.3561   -1.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0732   -1.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0697   -0.5688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3525   -0.1556    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3611   -1.3946    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3611   -0.5696    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0715   -0.1666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7855   -0.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7798   -1.4029    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0632   -1.8094    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4946   -1.8224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7010   -2.3179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5485   -2.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3578   -2.0228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3683    0.2510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3566    0.6709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6908    2.4567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3648    3.2149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5412    3.1427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3553    2.3374    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0720    1.9116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0697    1.0848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4058    2.0123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4946    2.2696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7909   -0.1561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8434   -3.2149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
 10 13  1  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  5 14  1  1  0  0  0
  3  4  1  0  0  0  0
  6 15  1  6  0  0  0
  4  6  1  0  0  0  0
  4 16  1  6  0  0  0
 16 22  1  0  0  0  0
 21 17  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
  9 10  1  0  0  0  0
  5  6  1  0  0  0  0
  9 11  1  6  0  0  0
 20 23  1  6  0  0  0
 17 24  2  0  0  0  0
 10 12  1  1  0  0  0
  3 25  2  0  0  0  0
 13 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB05767

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]12CCC(=C)[C@@H](C\C=C3/[C@H](O)COC3=O)[C@]1(C)CC[C@@H](O)[C@@]2(C)CO

> <INCHI_IDENTIFIER>
InChI=1S/C20H30O5/c1-12-4-7-16-19(2,9-8-17(23)20(16,3)11-21)14(12)6-5-13-15(22)10-25-18(13)24/h5,14-17,21-23H,1,4,6-11H2,2-3H3/b13-5+/t14-,15-,16+,17-,19+,20+/m1/s1

> <INCHI_KEY>
BOJKULTULYSRAS-OTESTREVSA-N

> <FORMULA>
C20H30O5

> <MOLECULAR_WEIGHT>
350.455

> <EXACT_MASS>
350.209324066

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.6766076735972206e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
38.267134293031674

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3E,4S)-3-{2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-decahydronaphthalen-1-yl]ethylidene}-4-hydroxyoxolan-2-one

> <ALOGPS_LOGP>
1.57

> <JCHEM_LOGP>
1.6623216726666663

> <ALOGPS_LOGS>
-3.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.523095966386341

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.477875995202613

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7854554977528654

> <JCHEM_POLAR_SURFACE_AREA>
86.99

> <JCHEM_REFRACTIVITY>
94.93049999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.84e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl cyclopropanecarboxylate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05767

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Andrographolide

> <SYNONYMS>
3α,14,15,18-tetrahydroxy-5b,9bH,10a-labda-8(20),12-dien-16-oic acid γ-Lactone

$$$$