Mrv1652310201623432D          

 27 33  0  0  1  0            999 V2000
    0.6371   -2.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4310   -2.6871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6336   -3.4868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0222   -2.1117    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2466   -1.3178    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4469   -1.5204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0464   -1.1152    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6217   -1.7065    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8461   -0.9126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4214   -1.5039    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6458   -0.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4456   -0.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0209   -1.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7965   -1.8925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9968   -2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7724   -2.8890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9726   -3.0917    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3973   -2.5004    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5976   -2.7030    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3732   -3.4969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1729   -3.2943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5721   -2.6864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4822   -2.3513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1304   -1.8409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8453   -1.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3040   -0.3810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3035   -0.6873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  4  2  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  7  9  1  6  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  8 18  1  0  0  0  0
 18 19  1  0  0  0  0
  4 19  1  0  0  0  0
 19 20  1  6  0  0  0
 18 21  1  6  0  0  0
 17 21  1  6  0  0  0
 15 22  1  1  0  0  0
 14 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 13 25  1  0  0  0  0
 25 26  2  0  0  0  0
 10 27  1  6  0  0  0
M  END
> <DATABASE_ID>
DB12252

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)[C@]12O[C@H]1[C@@H]1O[C@]11[C@]3(O[C@H]3C[C@@]3(O)C4=C(CC[C@]13C)C(=O)OC4)[C@@H]2O

> <INCHI_IDENTIFIER>
InChI=1S/C20H24O7/c1-8(2)18-12(26-18)13-20(27-13)16(3)5-4-9-10(7-24-14(9)21)17(16,23)6-11-19(20,25-11)15(18)22/h8,11-13,15,22-23H,4-7H2,1-3H3/t11-,12-,13-,15+,16-,17+,18-,19+,20+/m0/s1

> <INCHI_KEY>
OKRSVUYYCJPECG-LFGMFVMYSA-N

> <FORMULA>
C20H24O7

> <MOLECULAR_WEIGHT>
376.405

> <EXACT_MASS>
376.152203113

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
37.80071166237492

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2S,4S,5S,7R,8R,9S,11S,13R)-8,13-dihydroxy-1-methyl-7-(propan-2-yl)-3,6,10,16-tetraoxaheptacyclo[11.7.0.0^{2,4}.0^{2,9}.0^{5,7}.0^{9,11}.0^{14,18}]icos-14(18)-en-17-one

> <ALOGPS_LOGP>
0.45

> <JCHEM_LOGP>
0.251486247666667

> <ALOGPS_LOGS>
-2.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.767024253615123

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.065839039515106

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4489127215772992

> <JCHEM_POLAR_SURFACE_AREA>
104.35

> <JCHEM_REFRACTIVITY>
88.59109999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.04e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,4S,5S,7R,8R,9S,11S,13R)-8,13-dihydroxy-7-isopropyl-1-methyl-3,6,10,16-tetraoxaheptacyclo[11.7.0.0^{2,4}.0^{2,9}.0^{5,7}.0^{9,11}.0^{14,18}]icos-14(18)-en-17-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12252

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
PG-701

> <SYNONYMS>
Hydroxytriptolide; LLDT-8

$$$$