Summary

IMPPAT Phytochemical identifier: IMPHY013152

Phytochemical name: Fragransol A

Synonymous chemical names:
fragransol a

External chemical identifiers:
CID:14015411, ChEBI:175816

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Chemical structure information

SMILES:
COc1cc(cc2c1OC(C2C)c1ccc(c(c1)OC)O)C(C(O)C)OC

InChI:
InChI=1S/C21H26O6/c1-11-15-8-14(20(26-5)12(2)22)10-18(25-4)21(15)27-19(11)13-6-7-16(23)17(9-13)24-3/h6-12,19-20,22-23H,1-5H3

InChIKey:
DHRVKFSLKMAPEL-UHFFFAOYSA-N

DeepSMILES:
COcccccc6OCC5C))cccccc6)OC)))O))))))))))CCO)C))OC

Functional groups:
CO, COC, 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: 1.749

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Chemical structure download