Summary

IMPPAT Phytochemical identifier: IMPHY007654

Phytochemical name: Alflabene

Synonymous chemical names:
alflabene

External chemical identifiers:
CID:21159134

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Chemical structure information

SMILES:
COc1cc(OC)c(cc1/C=C/[C@H]1CCC=C[C@@H]1c1cc(OC)c(cc1OC)OC)OC

InChI:
InChI=1S/C26H32O6/c1-27-21-15-25(31-5)23(29-3)13-18(21)12-11-17-9-7-8-10-19(17)20-14-24(30-4)26(32-6)16-22(20)28-2/h8,10-17,19H,7,9H2,1-6H3/b12-11+/t17-,19+/m1/s1

InChIKey:
IPDBDETUKDCSOI-CYYVBXFOSA-N

DeepSMILES:
COcccOC))ccc6/C=C/[C@H]CCC=C[C@@H]6cccOC))ccc6OC))))OC))))))))))))))))OC

Functional groups:
CC=CC, c/C=C/C, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC(c2ccccc2)C(C=Cc2ccccc2)CC1

Scaffold Graph/Node level:
C1CCC(CCC2CCCCC2C2CCCCC2)CC1

Scaffold Graph level:
C1CCC(CCC2CCCCC2C2CCCCC2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Phenol ethers

ClassyFire Subclass: Anisoles

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Lignans

NP Classifier Class: Arylnaphthalene and aryltetralin lignans

NP-Likeness score: 0.828

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Chemical structure download