Summary

IMPPAT Phytochemical identifier: IMPHY002404

Phytochemical name: Abricin

Synonymous chemical names:
abricin

Chemical structure information

SMILES:
OCC(CCCC(C1CCC2C1(C)CCC1C2C(=O)C=C2C1(C)CCCC2)C)C

InChI:
InChI=1S/C27H44O2/c1-18(17-28)8-7-9-19(2)21-11-12-22-25-23(13-15-27(21,22)4)26(3)14-6-5-10-20(26)16-24(25)29/h16,18-19,21-23,25,28H,5-15,17H2,1-4H3

InChIKey:
INGQVDPVKKTMHJ-UHFFFAOYSA-N

DeepSMILES:
OCCCCCCCCCCC5C)CCCC6C=O)C=CC6C)CCCC6)))))))))))))))))C)))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=C2CCCCC2C2CCC3CCCC3C12

Scaffold Graph/Node level:
OC1CC2CCCCC2C2CCC3CCCC3C12

Scaffold Graph level:
CC1CC2CCCCC2C2CCC3CCCC3C12

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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: Bile acids, alcohols and derivatives

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Steroids

NP Classifier Class: Cholestane steroids

NP-Likeness score: 2.558

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Chemical structure download