Summary

IMPPAT Phytochemical identifier: IMPHY010674

Phytochemical name: Cucurbitaxanthin A

Synonymous chemical names:
cucurbitaxanthin a

External chemical identifiers:
CID:11433225, ZINC:ZINC000135799784, SureChEMBL:SCHEMBL19409416

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

InChI:
InChI=1S/C40H56O3/c1-29(17-13-19-31(3)21-22-36-33(5)25-34(41)26-37(36,6)7)15-11-12-16-30(2)18-14-20-32(4)23-24-40-38(8,9)27-35(43-40)28-39(40,10)42/h11-24,34-35,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,22-21+,24-23+,29-15+,30-16+,31-19+,32-20+/t34-,35+,39-,40-/m1/s1

InChIKey:
LMIFPRVTIOZTJN-SZYTUFQFSA-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=CC)C[C@H]CC6C)C)))O)))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C(=CC=CC=CC=CC=CC12CCC(CC1)O2)C=CC=CC=CC=CC1=CCCCC1

Scaffold Graph/Node level:
C(CCCCCCCCCC12CCC(CC1)O2)CCCCCCCCC1CCCCC1

Scaffold Graph level:
C(CCCCCCCCCC12CCC(CC1)C2)CCCCCCCCC1CCCCC1

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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-β)

NP-Likeness score: 2.133

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Chemical structure download