CHEBULAGIC ACID

/static/temp/default.svg Search structure
Synonyms
Molecule Category Free-form
UNII JW8L3F5IW9
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 HGJXAVROWQLCTP-YABCKIEDSA-N
Smiles O[C@H]1[C@H]2[C@H](CC(=O)O)C(=O)O[C@@H]3[C@H]4COC(=O)c5cc(O)c(O)c(O)c5c6c(O)c(O)c(O)cc6C(=O)O[C@@H]3[C@@H](OC(=O)c7cc(O)c(O)c(OC1=O)c27)[C@H](OC(=O)c8cc(O)c(O)c(O)c8)O4
InChI
InChI=1S/C41H30O27/c42-13-1-8(2-14(43)24(13)49)35(56)68-41-34-33-31(64-39(60)12(6-19(47)48)22-23-11(38(59)67-34)5-17(46)27(52)32(23)65-40(61)30(22)55)18(63-41)7-62-36(57)9-3-15(44)25(50)28(53)20(9)21-10(37(58)66-33)4-16(45)26(51)29(21)54/h1-5,12,18,22,30-31,33-34,41-46,49-55H,6-7H2,(H,47,48)/t12-,18+,22-,30-,31+,33-,34+,41-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C41H30O27
Molecular Weight 954.66
AlogP 1.71
Hydrogen Bond Acceptor 27.0
Hydrogen Bond Donor 13.0
Number of Rotational Bond 5.0
Polar Surface Area 447.09
Molecular species ACID
Aromatic Rings 4.0
Heavy Atoms 68.0

Cross References

Resources Reference
ChEMBL CHEMBL525240
FDA SRS JW8L3F5IW9
PubChem 442674
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