Summary

IMPPAT Phytochemical identifier: IMPHY005114

Phytochemical name: Anhydrotuberosin

Synonymous chemical names:
anhydrotuberosin

External chemical identifiers:
CID:21676230, ZINC:ZINC000013360786, MolPort-035-706-509

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Chemical structure information

SMILES:
Oc1ccc2-c3oc4c(c3COc2c1)cc1c(c4)OC(C=C1)(C)C

InChI:
InChI=1S/C20H16O4/c1-20(2)6-5-11-7-14-15-10-22-17-8-12(21)3-4-13(17)19(15)23-18(14)9-16(11)24-20/h3-9,21H,10H2,1-2H3

InChIKey:
JKBQWLWECJXFBS-UHFFFAOYSA-N

DeepSMILES:
Occcc-coccc5COc9c%13)))))cccc6)OCC=C6))C)C

Functional groups:
cC=CC, cO, cOC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=Cc2cc3c4c(oc3cc2OC1)-c1ccccc1OC4

Scaffold Graph/Node level:
C1COC2CC3OC4C5CCCCC5OCC4C3CC2C1

Scaffold Graph level:
C1CCC2CC3C(CC2C1)CC1C2CCCCC2CCC31

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Isoflavonoids

ClassyFire Subclass: Furanoisoflavonoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Isoflavonoids

NP Classifier Class: Pterocarpan

NP-Likeness score: 2.23

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Chemical structure download