Summary

IMPPAT Phytochemical identifier: IMPHY014225

Phytochemical name: Capsanthin-3,6-epoxide

Synonymous chemical names:
capsanthin-3,6-epoxide

External chemical identifiers:
CID:11734696, ZINC:ZINC000135799650

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Chemical structure information

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

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

InChIKey:
TWTPPPZIWNGQCQ-YNKJSWFTSA-N

DeepSMILES:
C/C=CC=CC=CC=CC=CC=C[C@@]O[C@@H]CC5C)C)))C[C@@]5C)O))))))))/C)))))/C))))))/C=C/C=C/C=C/C=O)[C@]C)C[C@H]CC5C)C)))O)))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(C=CC=CC=CC=CC=CC=CC=CC=CC=CC12CCC(CC1)O2)C1CCCC1

Scaffold Graph/Node level:
OC(CCCCCCCCCCCCCCCCCCC12CCC(CC1)O2)C1CCCC1

Scaffold Graph level:
CC(CCCCCCCCCCCCCCCCCCC12CCC(CC1)C2)C1CCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Tetraterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Carotenoids (C40)

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

NP-Likeness score: 1.984

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Chemical structure download