BETULIN-3,28-DIOXIME

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Synonyms
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 LCYUMJIXWCZITH-ZGSUXBTKSA-N
Smiles CC(=C)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC\C(=N/O)\C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12)\C=N\O
InChI
InChI=1S/C30H48N2O2/c1-19(2)20-10-15-30(18-31-33)17-16-28(6)21(25(20)30)8-9-23-27(5)13-12-24(32-34)26(3,4)22(27)11-14-29(23,28)7/h18,20-23,25,33-34H,1,8-17H2,2-7H3/b31-18+,32-24+/t20-,21+,22-,23+,25+,27-,28+,29+,30+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C30H48N2O2
Molecular Weight 468.71
AlogP 6.8
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 65.18
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 34.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Human immunodeficiency virus 1
1069.05 - - - -

Cross References

Resources Reference
ChEMBL CHEMBL45857
PubChem 9574976
CONTENTS