Mrv0541 02241219542D          

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    1.3627    2.1286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6978    2.1286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4434    2.9138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6183    2.9138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
FDB014637

> <DATABASE_NAME>
foodb

> <SMILES>
CC12CCC3C4(C)C=CC(=O)OC(C)(C)C4CC(=O)C3(C)C11OC1C(=O)OC2C1=COC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H30O7/c1-22(2)16-12-17(27)25(5)15(23(16,3)9-7-18(28)32-22)6-10-24(4)19(14-8-11-30-13-14)31-21(29)20-26(24,25)33-20/h7-9,11,13,15-16,19-20H,6,10,12H2,1-5H3

> <INCHI_KEY>
MAYJEFRPIKEYBL-UHFFFAOYSA-N

> <FORMULA>
C26H30O7

> <MOLECULAR_WEIGHT>
454.5122

> <EXACT_MASS>
454.199153314

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
47.09377714221641

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-(furan-3-yl)-1,8,12,17,17-pentamethyl-3,6,16-trioxapentacyclo[9.9.0.0²,⁴.0²,⁸.0¹²,¹⁸]icos-13-ene-5,15,20-trione

> <ALOGPS_LOGP>
3.76

> <JCHEM_LOGP>
3.882319155333332

> <ALOGPS_LOGS>
-4.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.92373987219294

> <JCHEM_PKA_STRONGEST_BASIC>
-3.160139226129598

> <JCHEM_POLAR_SURFACE_AREA>
95.34

> <JCHEM_REFRACTIVITY>
116.18639999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.37e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-(furan-3-yl)-1,8,12,17,17-pentamethyl-3,6,16-trioxapentacyclo[9.9.0.0²,⁴.0²,⁸.0¹²,¹⁸]icos-13-ene-5,15,20-trione

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB014637

> <GENERIC_NAME>
Obacunone

$$$$