Summary

IMPPAT Phytochemical identifier: IMPHY002382

Phytochemical name: Atalantolide

Synonymous chemical names:
atalantolide

External chemical identifiers:
CID:101281328

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Chemical structure information

SMILES:
COC(=O)/C=C/[C@@]1(C)C(=C(C)C)C(=O)[C@@H]([C@@]2([C@@H]1CC[C@@]1([C@]32O[C@@H]3C(=O)O[C@H]1c1cocc1)C)C)O

InChI:
InChI=1S/C27H32O8/c1-14(2)18-19(29)20(30)26(5)16(24(18,3)10-8-17(28)32-6)7-11-25(4)21(15-9-12-33-13-15)34-23(31)22-27(25,26)35-22/h8-10,12-13,16,20-22,30H,7,11H2,1-6H3/b10-8+/t16-,20+,21+,22-,24-,25+,26+,27-/m1/s1

InChIKey:
RIVWJURWTHLRFT-AOERXXKASA-N

DeepSMILES:
COC=O)/C=C/[C@@]C)C=CC)C))C=O)[C@@H][C@@][C@@H]6CC[C@@][C@@]6O[C@@H]3C=O)O[C@H]7ccocc5)))))))))))C)))))C))O

Functional groups:
CC(C)=C(C)C(C)=O, CO, COC(=O)/C=C/C, C[C@]12CCOC(=O)[C@H]1O2, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CC2CCC3C(c4ccoc4)OC(=O)C4OC43C2CC1=O

Scaffold Graph/Node level:
CC1CC2CCC3C(C4CCOC4)OC(O)C4OC34C2CC1O

Scaffold Graph level:
CC1CC2CCC3C(C4CCCC4)CC(C)C4CC43C2CC1C

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Steroids and steroid derivatives

ClassyFire Subclass: Steroid lactones

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Limonoids

NP-Likeness score: 2.895

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Chemical structure download