AZADIRACHTIN H

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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 ILMJTWSQVCYIKY-FAYCBZKRSA-N
Smiles COC(=O)[C@@]12CO[C@H]3[C@@H](O)[C@](C)([C@@H]4[C@H](O)OC[C@]4([C@H](C[C@H]1OC(=O)C)OC(=O)\C(=C\C)\C)[C@H]23)[C@]56O[C@@]5(C)[C@H]7C[C@@H]6O[C@@H]8OC=C[C@]78O
InChI
InChI=1S/C33H42O14/c1-7-14(2)24(36)45-17-11-18(44-15(3)34)31(26(38)40-6)13-42-20-21(31)30(17)12-43-25(37)22(30)28(4,23(20)35)33-19-10-16(29(33,5)47-33)32(39)8-9-41-27(32)46-19/h7-9,16-23,25,27,35,37,39H,10-13H2,1-6H3/b14-7+/t16-,17+,18-,19+,20-,21-,22+,23-,25-,27+,28+,29+,30+,31+,32+,33+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C33H42O14
Molecular Weight 662.68
AlogP -1.35
Hydrogen Bond Acceptor 14.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 8.0
Polar Surface Area 189.04
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 47.0

Cross References

Resources Reference
ChEMBL CHEMBL2272994
PubChem 76327056
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