Summary

IMPPAT Phytochemical identifier: IMPHY005979

Phytochemical name: 2-[(2E,4E,6E,8E,10E,12E,14E)-15-(4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl)-6,11-dimethylhexadeca-2,4,6,8,10,12,14-heptaen-2-yl]-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-6-ol

Synonymous chemical names:
cryptochrome

External chemical identifiers:
CID:5375760

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Chemical structure information

SMILES:
C/C(=CC=CC=C(C=CC=C(C1C=C2C(O1)(C)CCCC2(C)C)/C)/C)/C=C/C=C(/C1C=C2C(O1)(C)CC(CC2(C)C)O)C

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

InChIKey:
KCYOZNARADAZIZ-CWBQGUJCSA-N

DeepSMILES:
C/C=CC=CC=CC=CC=CCC=CCO5)C)CCCC6C)C)))))))))/C)))))/C))))))/C=C/C=C/CC=CCO5)C)CCCC6C)C)))O)))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C(=CC=CC=CC=CC1C=C2CCCCC2O1)C=CC=CC=CC1C=C2CCCCC2O1

Scaffold Graph/Node level:
C(CCCCCCCC1CC2CCCCC2O1)CCCCCCC1CC2CCCCC2O1

Scaffold Graph level:
C(CCCCCCCC1CC2CCCCC2C1)CCCCCCC1CC2CCCCC2C1

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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: 1.921

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Chemical structure download