VENTILOQUINONE A

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Molecule Category Free-form
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key QKLVHWJTSFVTRV-NKWVEPMBSA-N
Smiles COc1c2OCOc2c(O)c3C(=O)C4=C([C@@H](C)O[C@@H](C)C4)C(=O)c13
InChI
InChI=1S/C17H16O7/c1-6-4-8-9(7(2)24-6)13(19)11-10(12(8)18)14(20)16-17(15(11)21-3)23-5-22-16/h6-7,20H,4-5H2,1-3H3/t6-,7+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H16O7
Molecular Weight 332.3
AlogP 1.82
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 91.29
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 24.0

Cross References

Resources Reference
ChEMBL CHEMBL2269918
PubChem 76323252
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