Mrv0541 02241216282D          

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M  END
> <DATABASE_ID>
FDB014623

> <DATABASE_NAME>
foodb

> <SMILES>
CC(=O)OC(C)(C)\C=C\C(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(C=C(O)C(=O)C4(C)C)C3(C)C(=O)CC12C

> <INCHI_IDENTIFIER>
InChI=1S/C32H44O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,12-14,19,21-22,25,34-35,39H,11,15-16H2,1-9H3/b13-12+

> <INCHI_KEY>
NDYMQXYDSVBNLL-OUKQBFOZSA-N

> <FORMULA>
C32H44O8

> <MOLECULAR_WEIGHT>
556.687

> <EXACT_MASS>
556.303618384

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
60.609566664571844

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3E)-6-{4,13-dihydroxy-1,6,6,11,15-pentamethyl-5,17-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-3,7-dien-14-yl}-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl acetate

> <ALOGPS_LOGP>
3.72

> <JCHEM_LOGP>
3.4833167283333326

> <ALOGPS_LOGS>
-5.22

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.942907424646467

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.086397009385625

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8838656995388243

> <JCHEM_POLAR_SURFACE_AREA>
138.2

> <JCHEM_REFRACTIVITY>
152.61180000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.36e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cucurbitacin E

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB014623

> <GENERIC_NAME>
Cucurbitacin E

$$$$