Mrv0541 02241219542D          

 25 30  0  0  0  0            999 V2000
   -3.2010   -1.3433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7271   -0.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9363   -0.9482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9363   -1.7391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7271   -1.9757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0666    1.1060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8293    0.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4617   -0.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2524    0.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8574    0.5531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8574    1.3433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8849    0.3948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7264    1.1855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2010    1.8179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3553   -0.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0391    0.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5926   -0.6321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3039   -0.4743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3039    0.3159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5926    0.6321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1180    0.9482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342    1.6595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2764    1.9757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8299    1.4222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6201    1.6595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 18  1  0  0  0  0
  4  5  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 20  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
 20 24  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036777

> <DATABASE_NAME>
hmdb

> <SMILES>
CC12CC(OC11CC(OC1=O)C1C3CC(CC21)OC3=O)C1=COC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H20O6/c1-18-6-13(9-2-3-22-8-9)25-19(18)7-14(24-17(19)21)15-11-4-10(5-12(15)18)23-16(11)20/h2-3,8,10-15H,4-7H2,1H3

> <INCHI_KEY>
QEANLIISUSNNDX-UHFFFAOYSA-N

> <FORMULA>
C19H20O6

> <MOLECULAR_WEIGHT>
344.3585

> <EXACT_MASS>
344.125988372

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
34.003923355151485

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(furan-3-yl)-5-methyl-2,9,14-trioxapentacyclo[11.2.1.1⁸,¹¹.0¹,⁵.0⁶,¹²]heptadecane-10,15-dione

> <ALOGPS_LOGP>
1.80

> <JCHEM_LOGP>
1.6067359776666663

> <ALOGPS_LOGS>
-3.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1561745720997254

> <JCHEM_POLAR_SURFACE_AREA>
74.97

> <JCHEM_REFRACTIVITY>
83.0563

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.11e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(furan-3-yl)-5-methyl-2,9,14-trioxapentacyclo[11.2.1.1⁸,¹¹.0¹,⁵.0⁶,¹²]heptadecane-10,15-dione

> <JCHEM_VEBER_RULE>
0

> <HMDB_ID>
HMDB0036777

> <GENERIC_NAME>
Diosbulbin B

> <SYNONYMS>
8b,12a:15,16-Diepoxy-19-nor-13(16),14-clerodadiene-17,6b:18,2a-diolide

$$$$