Mrv1909 12052217342D          

 35 39  0  0  1  0            999 V2000
    3.8072   -2.7719    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    3.8391   -0.4387    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    3.5541    1.5863    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3297    0.7924    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1053   -0.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3055   -0.2042    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5058   -0.4068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7302    0.3871    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9305    0.1845    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7061   -0.6094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2814   -1.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0812   -0.9981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6565   -1.5893    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.2318   -2.1806    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.2478   -1.0140    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0652   -2.1647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3551    0.7758    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2202    1.3671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5795    1.5697    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3793    1.7723    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1790    1.9749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9546    1.1810    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7543    1.3836    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6364    2.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9787    2.1775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7785    2.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3538    1.7889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1294    0.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8151    0.5362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4633    1.0466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1782    1.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6369    2.5065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2361    0.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0300    0.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0335   -0.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  1  0  0  0
  4  5  1  0  0  0  0
  6  5  1  0  0  0  0
  6  7  1  6  0  0  0
  8  7  1  6  0  0  0
  8  6  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  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  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
  9 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 18  1  1  0  0  0
 17 19  1  0  0  0  0
 20 19  1  0  0  0  0
 20 21  1  6  0  0  0
 22 21  1  6  0  0  0
  8 22  1  0  0  0  0
 22 20  1  0  0  0  0
 22 23  1  0  0  0  0
 23  4  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
  4 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 27 31  1  0  0  0  0
 31 32  2  0  0  0  0
 17 33  1  6  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
M  CHG  4   1   1   2   1  14  -1  15  -1
M  END
> <DATABASE_ID>
DB17309

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].[Na+].[H][C@@]12C[C@@H]3O[C@@]33[C@H](OCOP([O-])([O-])=O)[C@]4(O[C@H]4[C@@H]4O[C@]34[C@@]1(C)CCC1=C2COC1=O)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C21H27O10P.2Na/c1-9(2)19-14(30-19)15-21(31-15)18(3)5-4-10-11(7-26-16(10)22)12(18)6-13-20(21,29-13)17(19)27-8-28-32(23,24)25;;/h9,12-15,17H,4-8H2,1-3H3,(H2,23,24,25);;/q;2*+1/p-2/t12-,13-,14-,15-,17+,18-,19-,20+,21+;;/m0../s1

> <INCHI_KEY>
ZHBJMVNZRZUQEP-KIKMAQITSA-L

> <FORMULA>
C21H25Na2O10P

> <MOLECULAR_WEIGHT>
514.374

> <EXACT_MASS>
514.09807256

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.033444371191115804

> <JCHEM_AVERAGE_POLARIZABILITY>
43.85122173548231

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
disodium {[(1S,2S,4S,5S,7S,8R,9R,11S,13S)-1-methyl-17-oxo-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-8-yl]oxy}methyl phosphate

> <ALOGPS_LOGP>
1.78

> <JCHEM_LOGP>
1.2672319613333334

> <ALOGPS_LOGS>
-1.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.514580619444508

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.456705245334948

> <JCHEM_PKA_STRONGEST_BASIC>
-3.690445690048409

> <JCHEM_POLAR_SURFACE_AREA>
145.54

> <JCHEM_REFRACTIVITY>
101.7431

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.18e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
disodium {[(1S,2S,4S,5S,7S,8R,9R,11S,13S)-7-isopropyl-1-methyl-17-oxo-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-8-yl]oxy}methyl phosphate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB17309

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Minnelide

> <SYNONYMS>
14-o-phosphonooxymethyltriptolide disodium salt; Trisoxireno(4b,5:6,7:8a,9)phenanthro(1,2-c)furan-1(3h)-one, 3b,4,4a,6,6a,7a,7b,8b,9,10-decahydro-8b-methyl-6a-(1-methylethyl)-6-((phosphonooxy)methoxy)-, sodium salt (1:2), (3bs,4as,5ar,6r,6as,7as,7bs,8as,8bs)-

$$$$