IMPPAT Phytochemical information:
Capsanthin-3,6-epoxide
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
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)CInChI:
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/s1InChIKey:
TWTPPPZIWNGQCQ-YNKJSWFTSA-NDeepSMILES:
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)))))))CFunctional groups:
CC(/C=C/C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC(C)=O, CO, COC
Molecular scaffolds
Scaffold Graph/Node/Bond level:
O=C(C=CC=CC=CC=CC=CC=CC=CC=CC=CC12CCC(CC1)O2)C1CCCC1Scaffold Graph/Node level:
OC(CCCCCCCCCCCCCCCCCCC12CCC(CC1)O2)C1CCCC1Scaffold Graph level:
CC(CCCCCCCCCCCCCCCCCCC12CCC(CC1)C2)C1CCCC1
Chemical classification
ClassyFire Kingdom: Organic compoundsClassyFire Superclass: Lipids and lipid-like moleculesClassyFire 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
Chemical structure download