KWT
  Mrv0541 02241213502D          

 34 38  0  0  0  0            999 V2000
   -1.1719    0.4412    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8844    0.8537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4594    0.8537    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1719   -0.3838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8844    1.6787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5991    2.0908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1719    2.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4594    1.6787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8719    2.9484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2585    2.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9710    1.6787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0469    2.9484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6857    2.0908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9710    0.8537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4560   -0.7980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2580   -0.3846    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4550   -1.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2570    0.4404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6859    0.4421    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4588    0.0287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9729   -0.7963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6869   -0.3829    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7741   -1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4718   -0.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4702    0.6980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9560    0.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7277   -1.4212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2600   -2.0346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1690   -2.0363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8864   -0.7963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6008   -0.3838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6778    0.1496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3172   -0.2839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7463    1.0229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  1 32  1  6  0  0  0
  2  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 18  1  0  0  0  0
  3 20  1  6  0  0  0
  4 30  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 16 15  1  1  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 21  1  0  0  0  0
 16 33  1  6  0  0  0
 17 28  2  0  0  0  0
 17 29  1  0  0  0  0
 19 22  1  0  0  0  0
 19 25  1  0  0  0  0
 19 34  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  2  0  0  0  0
 25 26  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08059

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CCC(=O)[C@@]1(C)C[C@@]([H])(OC(C)=O)C1=C2C(=O)C2=C3C(=CO2)C(=O)O[C@]([H])(COC)[C@]13C

> <INCHI_IDENTIFIER>
InChI=1S/C23H24O8/c1-10(24)30-13-7-22(2)12(5-6-14(22)25)16-18(13)23(3)15(9-28-4)31-21(27)11-8-29-20(17(11)23)19(16)26/h8,12-13,15H,5-7,9H2,1-4H3/t12-,13+,15+,22-,23-/m0/s1

> <INCHI_KEY>
InChIKey=QDLHCMPXEPAAMD-QAIWCSMKSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
42.988465027248495

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
428.147117744

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H24O8

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,3R,5S,9R,18S)-18-(methoxymethyl)-1,5-dimethyl-6,11,16-trioxo-13,17-dioxapentacyclo[10.6.1.0^{2,10}.0^{5,9}.0^{15,19}]nonadeca-2(10),12(19),14-trien-3-yl acetate

> <ALOGPS_LOGP>
2.31

> <JCHEM_LOGP>
1.4426177013333334

> <ALOGPS_LOGS>
-3.55

> <JCHEM_MASS>
428.4319

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.667613949704254

> <JCHEM_PKA_STRONGEST_BASIC>
-4.104431049145731

> <JCHEM_POLAR_SURFACE_AREA>
109.11

> <JCHEM_REFRACTIVITY>
106.8572

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.21e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
wortmannin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08059

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(1S,6BR,9AS,11R,11BR)-9A,11B-DIMETHYL-1-[(METHYLOXY)METHYL]-3,6,9-TRIOXO-1,6,6B,7,8,9,9A,10,11,11B-DECAHYDRO-3H-FURO[4,3,2-DE]INDENO[4,5-H][2]BENZOPYRAN-11-YL ACETATE

$$$$