Summary

IMPPAT Phytochemical identifier: IMPHY012725

Phytochemical name: Capsorubin

Synonymous chemical names:
capsorubin

External chemical identifiers:
CID:5281229, ChEBI:3378, FDASRS:805VAB3L0H, SureChEMBL:SCHEMBL115586

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Chemical structure information

SMILES:
O[C@@H]1C[C@@](C(C1)(C)C)(C)C(=O)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C(=O)[C@]1(C)C[C@H](CC1(C)C)O)C)C)/C)/C

InChI:
InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-23-35(43)39(9)27-33(41)25-37(39,5)6)15-11-12-16-30(2)18-14-20-32(4)22-24-36(44)40(10)28-34(42)26-38(40,7)8/h11-24,33-34,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t33-,34-,39-,40-/m0/s1

InChIKey:
GVOIABOMXKDDGU-YUURSNASSA-N

DeepSMILES:
O[C@@H]C[C@@]CC5)C)C))C)C=O)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C=O)[C@]C)C[C@H]CC5C)C)))O)))))))C)))))C))))))/C)))))/C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(C=CC=CC=CC=CC=CC=CC=CC=CC=CC(=O)C1CCCC1)C1CCCC1

Scaffold Graph/Node level:
OC(CCCCCCCCCCCCCCCCCCC(O)C1CCCC1)C1CCCC1

Scaffold Graph level:
CC(CCCCCCCCCCCCCCCCCCC(C)C1CCCC1)C1CCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Triterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Carotenoids (C40)

NP Classifier Class: Carotenoids (C40, β-κ), Carotenoids (C40, κ-κ)

NP-Likeness score: 1.197

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Chemical structure download