Summary

IMPPAT Phytochemical identifier: IMPHY007032

Phytochemical name: (1S,2R,4S)-1-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1S,2R,4S)-2-hydroxy-2,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,6,6-trimethyl-7-

Synonymous chemical names:
cycloviolaxanthin

External chemical identifiers:
CID:73946268, ZINC:ZINC000102192107

---

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@]12O[C@@H](CC1(C)C)C[C@@]2(C)O)C

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

InChIKey:
RZEVGLVRLUDYEA-WVJDLNGLSA-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@@H]CC5C)C)))C[C@@]5C)O))))))))C

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

---

Molecular scaffolds

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

Scaffold Graph/Node level:
C(CCCCCCCCCC12CCC(CC1)O2)CCCCCCCCC12CCC(CC1)O2

Scaffold Graph level:
C(CCCCCCCCCC12CCC(CC1)C2)CCCCCCCCC12CCC(CC1)C2

---

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-β)

NP-Likeness score: 1.43

---

Chemical structure download