Summary

IMPPAT Phytochemical identifier: IMPHY006687

Phytochemical name: Nomilin

Synonymous chemical names:
nomilin

External chemical identifiers:
CID:72320, ChEBI:7609, ZINC:ZINC000004097787, FDASRS:DRM0753K4T, SureChEMBL:SCHEMBL691775, MolPort-039-052-299

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Chemical structure information

SMILES:
CC(=O)O[C@H]1CC(=O)OC([C@H]2[C@@]1(C)[C@H]1CC[C@@]3([C@]4([C@@]1(C(=O)C2)C)O[C@@H]4C(=O)O[C@H]3c1ccoc1)C)(C)C

InChI:
InChI=1S/C28H34O9/c1-14(29)34-19-12-20(31)36-24(2,3)17-11-18(30)27(6)16(26(17,19)5)7-9-25(4)21(15-8-10-33-13-15)35-23(32)22-28(25,27)37-22/h8,10,13,16-17,19,21-22H,7,9,11-12H2,1-6H3/t16-,17+,19+,21+,22-,25+,26-,27+,28-/m1/s1

InChIKey:
KPDOJFFZKAUIOE-WNGDLQANSA-N

DeepSMILES:
CC=O)O[C@H]CC=O)OC[C@H][C@@]7C)[C@H]CC[C@@][C@][C@@]6C=O)C%10))C))O[C@@H]3C=O)O[C@H]7cccoc5)))))))))))C)))))))C)C

Functional groups:
CC(=O)OC, CC(C)=O, COC(C)=O, C[C@]12CCOC(=O)[C@H]1O2, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCC2C(CO1)CC(=O)C1C2CCC2C(c3ccoc3)OC(=O)C3OC321

Scaffold Graph/Node level:
OC1CCC2C(CO1)CC(O)C1C2CCC2C(C3CCOC3)OC(O)C3OC231

Scaffold Graph level:
CC1CCC2CC(C)C3C(CCC4C(C5CCCC5)CC(C)C5CC543)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: 3.102

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Chemical structure download