Summary

IMPPAT Phytochemical identifier: IMPHY002579

Phytochemical name: Tuberosin

Synonymous chemical names:
pterocarpan-tuberosin, tuberosin

External chemical identifiers:
CID:14630495, MolPort-042-675-206

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Chemical structure information

SMILES:
Oc1ccc2c(c1)OCC1(C2Oc2c1cc1c(c2)OC(C=C1)(C)C)O

InChI:
InChI=1S/C20H18O5/c1-19(2)6-5-11-7-14-17(9-15(11)25-19)24-18-13-4-3-12(21)8-16(13)23-10-20(14,18)22/h3-9,18,21-22H,10H2,1-2H3

InChIKey:
ZBTYHECJEINCMD-UHFFFAOYSA-N

DeepSMILES:
Occcccc6)OCCC6Occ5cccc6)OCC=C6))C)C))))))))))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=Cc2cc3c(cc2OC1)OC1c2ccccc2OCC31

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: 2.893

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Chemical structure download