Summary

IMPPAT Phytochemical identifier: IMPHY013231

Phytochemical name: Rhodiolin

Synonymous chemical names:
rhodiolin

External chemical identifiers:
CID:14778358, ChEMBL:CHEMBL594871

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Chemical structure information

SMILES:
OC[C@H]1Oc2c(O[C@@H]1c1ccc(c(c1)OC)O)cc(c1c2oc(c2ccc(cc2)O)c(c1=O)O)O

InChI:
InChI=1S/C25H20O10/c1-32-16-8-12(4-7-14(16)28)22-18(10-26)34-24-17(33-22)9-15(29)19-20(30)21(31)23(35-25(19)24)11-2-5-13(27)6-3-11/h2-9,18,22,26-29,31H,10H2,1H3/t18-,22-/m1/s1

InChIKey:
POVCYOFRCMBMKD-XMSQKQJNSA-N

DeepSMILES:
OC[C@H]OccO[C@@H]6cccccc6)OC)))O)))))))cccc6occccccc6))O)))))cc6=O))O))))))O

Functional groups:
CO, c=O, cO, cOC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cc(-c2ccccc2)oc2c3c(ccc12)OC(c1ccccc1)CO3

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)OC2C1CCC1OC(C3CCCCC3)COC12

Scaffold Graph level:
CC1CC(C2CCCCC2)CC2C1CCC1CC(C3CCCCC3)CCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lignans, neolignans and related compounds

ClassyFire Class: Flavonolignans

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Lignans, Flavonoids

NP Classifier Class: Flavonolignans, Flavonols

NP-Likeness score: 2.015

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Chemical structure download