Summary

IMPPAT Phytochemical identifier: IMPHY014400

Phytochemical name: Nomilin 17-beta-D-glucopyranoside

Synonymous chemical names:
nomilin-17-beta-d-glucopyranoside

External chemical identifiers:
CID:44149247

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Chemical structure information

SMILES:
CO[C@H]1O[C@@H](OC([C@]2(C)CC[C@H]3[C@@](C42OC4C(=O)O)(C)C(=O)C[C@@H]2[C@]3(C)[C@H](OC(=O)C)CC(=O)OC2(C)C)c2cocc2)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C34H46O15/c1-15(35)45-20-13-21(37)48-30(2,3)18-12-19(36)33(6)17(32(18,20)5)8-10-31(4,34(33)26(49-34)27(41)42)25(16-9-11-44-14-16)46-29-24(40)22(38)23(39)28(43-7)47-29/h9,11,14,17-18,20,22-26,28-29,38-40H,8,10,12-13H2,1-7H3,(H,41,42)/t17-,18+,20-,22+,23+,24-,25?,26?,28+,29-,31+,32-,33+,34?/m1/s1

InChIKey:
JMNJDNJPYPAJJO-WSKDPWBFSA-N

DeepSMILES:
CO[C@H]O[C@@H]OC[C@]C)CC[C@H][C@@]C6OC3C=O)O)))))C)C=O)C[C@@H][C@]6C)[C@H]OC=O)C)))CC=O)OC7C)C)))))))))))))))ccocc5)))))))[C@@H][C@H][C@@H]6O))O))O

Functional groups:
CC(=O)OC, CC(C)=O, CC1(C)OC1C(=O)O, CO, COC(C)=O, CO[C@H](C)O[C@H](C)OC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCC2C(CO1)CC(=O)C1C2CCC(C(OC2CCCCO2)c2ccoc2)C12CO2

Scaffold Graph/Node level:
OC1CCC2C(CO1)CC(O)C1C2CCC(C(OC2CCCCO2)C2CCOC2)C12CO2

Scaffold Graph level:
CC1CCC2CC(C)C3C(CCC(C(CC4CCCCC4)C4CCCC4)C34CC4)C2CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Triterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Limonoids

NP-Likeness score: 2.582

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Chemical structure download