Summary

IMPPAT Phytochemical identifier: IMPHY010572

Phytochemical name: Leptophylloside

Synonymous chemical names:
isorutarin, leptophylloside

External chemical identifiers:
CID:185756, ChEBI:176054, ZINC:ZINC000031502634

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](OC([C@H]2Cc3c(O2)c(O)c2c(c3)ccc(=O)o2)(C)C)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C20H24O10/c1-20(2,30-19-15(25)14(24)13(23)10(7-21)27-19)11-6-9-5-8-3-4-12(22)29-17(8)16(26)18(9)28-11/h3-5,10-11,13-15,19,21,23-26H,6-7H2,1-2H3/t10-,11-,13-,14+,15-,19+/m1/s1

InChIKey:
QZUDEXAHKXCIDG-NUUDRHLNSA-N

DeepSMILES:
OC[C@H]O[C@@H]OC[C@H]CccO5)cO)ccc6)ccc=O)o6)))))))))))C)C)))[C@@H][C@H][C@@H]6O))O))O

Functional groups:
CO, CO[C@@H](C)OC, c=O, cO, cOC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1ccc2cc3c(cc2o1)OC(COC1CCCCO1)C3

Scaffold Graph/Node level:
OC1CCC2CC3CC(COC4CCCCO4)OC3CC2O1

Scaffold Graph level:
CC1CCC2CC3CC(CCC4CCCCC4)CC3CC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Coumarins and derivatives

ClassyFire Subclass: Furanocoumarins

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Coumarins

NP Classifier Class: Furocoumarins

NP-Likeness score: 2.342

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Chemical structure download