Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID005680

Phytochemical name: Cryptoflavin

Synonymous chemical names:
cryptoflavin, cryptoflavin.

External chemical identifiers:
CID:CID_5376350, ChEBI:CHEBI:176090, SureChEMBL:SCHEMBL2837893

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Chemical structure information

SMILES:
OC1CC(=C(C(C1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C1C=C2C(O1)(C)CCCC2(C)C)\C)\C)/C)/C)C

InChI:
InChI=1S/C40H56O2/c1-29(18-13-19-31(3)22-23-35-33(5)26-34(41)28-39(35,8)9)16-11-12-17-30(2)20-14-21-32(4)36-27-37-38(6,7)24-15-25-40(37,10)42-36/h11-14,16-23,27,34,36,41H,15,24-26,28H2,1-10H3/b12-11+,18-13+,20-14+,23-22+,29-16+,30-17+,31-19+,32-21+

InChIKey:
WEJIOGMJJWSQFC-NNAJIMERSA-N

DeepSMILES:
OCCC=CCC6)C)C))/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C=C/CC=CCO5)C)CCCC6C)C)))))))))\C)))))\C))))))/C)))))/C)))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C(C=CC=CC=CC=CC1C=C2CCCCC2O1)=CC=CC=CC=CC1=CCCCC1

Scaffold Graph/Node level:
C(CCCCCCCCC1CC2CCCCC2O1)CCCCCCCC1CCCCC1

Scaffold Graph level:
C(CCCCCCCCC1CC2CCCCC2C1)CCCCCCCC1CCCCC1

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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: 2.242

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Chemical structure download