Summary

IMPPAT Phytochemical identifier: IMPHY004226

Phytochemical name: Epoxynobilin

Synonymous chemical names:
1,10-epoxynobilin

External chemical identifiers:
CID:9998730, ChEMBL:CHEMBL483867, ZINC:ZINC000004098121

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Chemical structure information

SMILES:
C/C=C(C(=O)O[C@@H]1C[C@@]2(C)O[C@@H]2C[C@@H](/C(=C[C@@H]2[C@@H]1C(=C)C(=O)O2)/C)O)/C

InChI:
InChI=1S/C20H26O6/c1-6-10(2)18(22)25-15-9-20(5)16(26-20)8-13(21)11(3)7-14-17(15)12(4)19(23)24-14/h6-7,13-17,21H,4,8-9H2,1-3,5H3/b10-6-,11-7-/t13-,14+,15+,16+,17-,20+/m0/s1

InChIKey:
DZTWAOVNNLDWNH-AUWKULLQSA-N

DeepSMILES:
C/C=CC=O)O[C@@H]C[C@@]C)O[C@@H]3C[C@@H]/C=C[C@@H][C@@H]%11C=C)C=O)O5))))))/C))O))))))))))/C

Functional groups:
C/C(C)=C/C, C/C=C(/C)C(=O)OC, C=C1CCOC1=O, CO, C[C@H]1O[C@@]1(C)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C(=O)OC2C=CCCC3OC3CCC12

Scaffold Graph/Node level:
CC1C(O)OC2CCCCC3OC3CCC21

Scaffold Graph level:
CC1CC2CCCCC3CC3CCC2C1C

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Terpene lactones

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Germacrane sesquiterpenoids

NP-Likeness score: 3.719

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Chemical structure download