Mrv1909 01142218322D          

 36 41  0  0  1  0            999 V2000
    0.6695    2.5989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2389    2.6709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0071    0.7704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5997    1.9222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1886   -0.2519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4399    0.7919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0288   -0.8783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7630   -0.2448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4615   -1.6847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8797   -0.8423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5997    0.3958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5046    1.4759    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7343    1.1806    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2893    1.2527    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5046    2.3830    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2159    1.8287    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7502    1.9367    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4687    0.8495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0654    2.1598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1958    0.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6263    1.8287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7271    0.3671    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7415   -0.4535    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4759   -0.6551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4542   -0.8639    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1526    0.3815    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1670   -0.4391    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4687   -1.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8654    0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7558   -1.8935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1813   -1.8935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7126   -2.7141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1813   -2.7141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4687   -3.1245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9661    0.8927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4974    3.1245    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  2 15  1  0  0  0  0
  2 17  1  0  0  0  0
 13  3  1  1  0  0  0
 22  3  1  1  0  0  0
  4 17  1  0  0  0  0
  5 20  1  0  0  0  0
  5 24  1  0  0  0  0
  6 22  1  0  0  0  0
  6 26  1  0  0  0  0
 23  7  1  6  0  0  0
  8 24  2  0  0  0  0
 25  9  1  1  0  0  0
 27 10  1  6  0  0  0
 11 29  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 20  1  1  0  0  0
 13 16  1  0  0  0  0
 13 18  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 35  1  1  0  0  0
 15 36  1  1  0  0  0
 16 19  1  6  0  0  0
 16 21  1  0  0  0  0
 17 19  1  6  0  0  0
 22 23  1  0  0  0  0
 23 25  1  0  0  0  0
 24 28  1  0  0  0  0
 25 27  1  0  0  0  0
 26 27  1  0  0  0  0
 26 29  1  1  0  0  0
 28 30  2  0  0  0  0
 28 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  2  0  0  0  0
 33 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16288

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12C[C@@]3(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@]1(COC(=O)C1=CC=CC=C1)[C@@]1([H])O[C@]2(O)C[C@]3(C)O1

> <INCHI_IDENTIFIER>
InChI=1S/C23H28O11/c1-20-9-22(29)13-7-23(20,32-18-16(27)15(26)14(25)12(8-24)31-18)21(13,19(33-20)34-22)10-30-17(28)11-5-3-2-4-6-11/h2-6,12-16,18-19,24-27,29H,7-10H2,1H3/t12-,13-,14-,15+,16-,18+,19-,20+,21+,22-,23+/m1/s1

> <INCHI_KEY>
YKRGDOXKVOZESV-WRJNSLSBSA-N

> <FORMULA>
C23H28O11

> <MOLECULAR_WEIGHT>
480.466

> <EXACT_MASS>
480.163161722

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0015547424006924586

> <JCHEM_AVERAGE_POLARIZABILITY>
0.0

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1R,2S,3R,5R,6R,8S)-6-hydroxy-8-methyl-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9,10-dioxatetracyclo[4.3.1.0^{2,5}.0^{3,8}]decan-2-yl]methyl benzoate

> <ALOGPS_LOGP>
-0.74

> <JCHEM_LOGP>
-0.38654997533333335

> <ALOGPS_LOGS>
-1.96

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.303441530098059

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.543815901629918

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810836893347306

> <JCHEM_POLAR_SURFACE_AREA>
164.37

> <JCHEM_REFRACTIVITY>
109.30369999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.32e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1R,2S,3R,5R,6R,8S)-6-hydroxy-8-methyl-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9,10-dioxatetracyclo[4.3.1.0^{2,5}.0^{3,8}]decan-2-yl]methyl benzoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB16288

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Peoniflorin

> <SYNONYMS>
Paeoniflorin

$$$$