Summary

IMPPAT Phytochemical identifier: IMPHY013153

Phytochemical name: Fragransol B

Synonymous chemical names:
fragransol b

External chemical identifiers:
CID:14015413, ChEBI:175216

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Chemical structure information

SMILES:
OCCc1cc2c(c(c1)OC)OC(C2C)c1ccc(c(c1)OC)O

InChI:
InChI=1S/C19H22O5/c1-11-14-8-12(6-7-20)9-17(23-3)19(14)24-18(11)13-4-5-15(21)16(10-13)22-2/h4-5,8-11,18,20-21H,6-7H2,1-3H3

InChIKey:
NBJKTAQUPAAPLZ-UHFFFAOYSA-N

DeepSMILES:
OCCcccccc6)OC)))OCC5C))cccccc6)OC)))O

Functional groups:
CO, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(C2Cc3ccccc3O2)cc1

Scaffold Graph/Node level:
C1CCC(C2CC3CCCCC3O2)CC1

Scaffold Graph level:
C1CCC(C2CC3CCCCC3C2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: 2-arylbenzofuran flavonoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Lignans

NP Classifier Class: Neolignans

NP-Likeness score: 1.739

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Chemical structure download