Summary

IMPPAT Phytochemical identifier: IMPHY002485

Phytochemical name: Atalantin

Synonymous chemical names:
atalantin

External chemical identifiers:
CID:101593045

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Chemical structure information

SMILES:
COC(=O)/C=C/[C@@]12COC([C@@H]1C(=O)[C@@H]([C@@]1([C@@H]2CC[C@@]2([C@]31O[C@@H]3C(=O)O[C@H]2c1cocc1)C)C)O)(C)C

InChI:
InChI=1S/C27H32O9/c1-23(2)18-17(29)19(30)25(4)15(26(18,13-34-23)10-7-16(28)32-5)6-9-24(3)20(14-8-11-33-12-14)35-22(31)21-27(24,25)36-21/h7-8,10-12,15,18-21,30H,6,9,13H2,1-5H3/b10-7+/t15-,18-,19-,20-,21+,24-,25-,26-,27+/m0/s1

InChIKey:
KJSXPAGGMDDLNZ-GTEATVJDSA-N

DeepSMILES:
COC=O)/C=C/[C@@]COC[C@@H]5C=O)[C@@H][C@@][C@@H]9CC[C@@][C@@]6O[C@@H]3C=O)O[C@H]7ccocc5)))))))))))C)))))C))O))))C)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2C(CCC3C(c4ccoc4)OC(=O)C4OC432)C2COCC12

Scaffold Graph/Node level:
OC1CC2C(CCC3C(C4CCOC4)OC(O)C4OC234)C2COCC12

Scaffold Graph level:
CC1CC2C(CCC3C(C4CCCC4)CC(C)C4CC432)C2CCCC12

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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: 2.969

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Chemical structure download