Summary

IMPPAT Phytochemical identifier: IMPHY010912

Phytochemical name: Trifolirhizin

Synonymous chemical names:
(-)-maackiain-3-o-glucoside, trifolirhizin

External chemical identifiers:
CID:442827, ChEMBL:CHEMBL454878, ChEBI:9714, ZINC:ZINC000004098749, MolPort-001-742-236

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](Oc2ccc3c(c2)OC[C@@H]2[C@H]3Oc3c2cc2c(c3)OCO2)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C22H22O10/c23-6-17-18(24)19(25)20(26)22(32-17)30-9-1-2-10-13(3-9)27-7-12-11-4-15-16(29-8-28-15)5-14(11)31-21(10)12/h1-5,12,17-26H,6-8H2/t12-,17+,18+,19-,20+,21-,22+/m0/s1

InChIKey:
VGSYCWGXBYZLLE-QEEQPWONSA-N

DeepSMILES:
OC[C@H]O[C@@H]Occcccc6)OC[C@@H][C@H]6Occ5cccc6)OCO5)))))))))))))))))))[C@@H][C@H][C@@H]6O))O))O

Functional groups:
CO, c1cOCO1, cOC, cO[C@@H](C)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1cc2c(cc1OC1CCCCO1)OCC1c3cc4c(cc3OC21)OCO4

Scaffold Graph/Node level:
C1CCC(OC2CCC3C(C2)OCC2C4CC5OCOC5CC4OC32)OC1

Scaffold Graph level:
C1CCC(CC2CCC3C(CCC4C5CC6CCCC6CC5CC34)C2)CC1

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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: 2.173

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Chemical structure download