GERANIN D

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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 MMBACJOZVSORQJ-JBVVMADQSA-N
Smiles O[C@H]1Cc2c(O)cc3O[C@@]4(Oc5c([C@@H]([C@H]4O)c3c2O[C@@H]1c6ccc(O)cc6)c(O)cc7O[C@@]8(Oc9cc(O)cc(O)c9[C@@H]([C@@H]8O)c57)c%10ccc(O)cc%10)c%11ccc(O)cc%11
InChI
InChI=1S/C45H34O15/c46-21-7-1-18(2-8-21)39-29(53)15-25-26(50)16-31-35(40(25)56-39)38-34-28(52)17-32-36(41(34)60-45(59-31,43(38)55)20-5-11-23(48)12-6-20)37-33-27(51)13-24(49)14-30(33)57-44(58-32,42(37)54)19-3-9-22(47)10-4-19/h1-14,16-17,29,37-39,42-43,46-55H,15H2/t29-,37+,38+,39+,42-,43+,44-,45+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C45H34O15
Molecular Weight 814.74
AlogP 6.22
Hydrogen Bond Acceptor 15.0
Hydrogen Bond Donor 10.0
Number of Rotational Bond 3.0
Polar Surface Area 248.44
Molecular species NEUTRAL
Aromatic Rings 6.0
Heavy Atoms 60.0

Cross References

Resources Reference
ChEMBL CHEMBL2262647
PubChem 76308533
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