Summary

IMPPAT Phytochemical identifier: IMPHY000522

Phytochemical name: Calactinic acid

Synonymous chemical names:
calactinic acid

Chemical structure information

SMILES:
O=C[C@]12C[C@@H](O)[C@@H](C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2([C@]1(O)CC[C@@H]2C1=CC(=O)OC1)C)O[C@@H]1O[C@@H](CC1(O)C(=O)O)C

InChI:
InChI=1S/C29H40O10/c1-15-11-28(35,24(33)34)25(38-15)39-22-10-17-3-4-20-19(27(17,14-30)12-21(22)31)5-7-26(2)18(6-8-29(20,26)36)16-9-23(32)37-13-16/h9,14-15,17-22,25,31,35-36H,3-8,10-13H2,1-2H3,(H,33,34)/t15-,17+,18-,19+,20-,21-,22-,25+,26-,27-,28?,29+/m1/s1

InChIKey:
NBDSUNOGCDBFGU-ZAFONSOLSA-N

DeepSMILES:
O=C[C@]C[C@@H]O)[C@@H]C[C@@H]6CC[C@@H][C@@H]%10CC[C@][C@]6O)CC[C@@H]5C=CC=O)OC5)))))))))C))))))))))O[C@@H]O[C@@H]CC5O)C=O)O))))C

Functional groups:
CC(=O)O, CC1=CC(=O)OC1, CC=O, CO, C[C@H](OC)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCCO5)CC4CCC23)CO1

Scaffold Graph/Node level:
OC1CC(C2CCC3C2CCC2C4CCC(OC5CCCO5)CC4CCC23)CO1

Scaffold Graph level:
CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCCC5)CC4CCC23)C1

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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: Steroids

NP Classifier Class: Cardenolides

NP-Likeness score: 2.982

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Chemical structure download