Summary

IMPPAT Phytochemical identifier: IMPHY008475

Phytochemical name: Ixocarpalactone A

Synonymous chemical names:
ixocarpalactone a

External chemical identifiers:
CID:327287

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Chemical structure information

SMILES:
OC1CC2C(C1C(C(C1OC(=O)C(C1C)C)O)(O)C)(C)CCC1C2CC2OC32C1(C)C(=O)C=CC3O

InChI:
InChI=1S/C28H40O8/c1-12-13(2)24(33)35-21(12)23(32)27(5,34)22-17(29)11-16-14-10-20-28(36-20)19(31)7-6-18(30)26(28,4)15(14)8-9-25(16,22)3/h6-7,12-17,19-23,29,31-32,34H,8-11H2,1-5H3

InChIKey:
PHBPDHFIJFLEGD-UHFFFAOYSA-N

DeepSMILES:
OCCCCC5CCCOC=O)CC5C))C)))))O))O)C)))C)CCCC6CCOC3C7C)C=O)C=CC6O

Functional groups:
CC1OC1(C)C, CC=CC(C)=O, CO, COC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCC(CCC2CCC3C2CCC2C3CC3OC34CC=CC(=O)C24)O1

Scaffold Graph/Node level:
OC1CCC(CCC2CCC3C2CCC2C3CC3OC34CCCC(O)C24)O1

Scaffold Graph level:
CC1CCC(CCC2CCC3C2CCC2C3CC3CC34CCCC(C)C24)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: Ergostane steroids

NP-Likeness score: 3.621

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Chemical structure download