Summary

IMPPAT Phytochemical identifier: IMPHY004212

Phytochemical name: Isoarboreol

Synonymous chemical names:
isoarboreol

External chemical identifiers:
CID:21722929

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Chemical structure information

SMILES:
O[C@@]12CO[C@H]([C@@H]1CO[C@@]2(O)c1ccc2c(c1)OCO2)c1ccc2c(c1)OCO2

InChI:
InChI=1S/C20H18O8/c21-19-8-23-18(11-1-3-14-16(5-11)26-9-24-14)13(19)7-28-20(19,22)12-2-4-15-17(6-12)27-10-25-15/h1-6,13,18,21-22H,7-10H2/t13-,18-,19-,20-/m0/s1

InChIKey:
WQZHIPWFEKLEJM-KJYZGMDISA-N

DeepSMILES:
O[C@@]CO[C@H][C@@H]5CO[C@@]8O)cccccc6)OCO5))))))))))))cccccc6)OCO5

Functional groups:
CO, COC, c1cOCO1, c[C@](C)(O)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1cc2c(cc1C1OCC3C(c4ccc5c(c4)OCO5)OCC13)OCO2

Scaffold Graph/Node level:
C1OC2CCC(C3OCC4C3COC4C3CCC4OCOC4C3)CC2O1

Scaffold Graph level:
C1CC2CCC(C3CCC4C(C5CCC6CCCC6C5)CCC34)CC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lignans, neolignans and related compounds

ClassyFire Class: Furanoid lignans

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Lignans

NP Classifier Class: Furofuranoid lignans

NP-Likeness score: 1.152

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Chemical structure download