Summary

IMPPAT Phytochemical identifier: IMPHY004019

Phytochemical name: Nobilin

Synonymous chemical names:
nobilin

External chemical identifiers:
CID:11953937, ChEMBL:CHEMBL2380798, ChEBI:7603, ZINC:ZINC000100899519

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Chemical structure information

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

InChI:
InChI=1S/C20H26O5/c1-6-12(3)19(22)24-16-9-11(2)7-8-15(21)13(4)10-17-18(16)14(5)20(23)25-17/h6-7,10,15-18,21H,5,8-9H2,1-4H3/b11-7+,12-6-,13-10-/t15-,16-,17+,18+/m0/s1

InChIKey:
QFINJHBXXJQKPB-YVRWQVCISA-N

DeepSMILES:
C/C=CC=O)O[C@H]C/C=C/C[C@@H]/C=C[C@@H][C@@H]%10C=C)C=O)O5))))))/C))O))))/C))))))/C

Functional groups:
C/C(C)=C/C, C/C=C(/C)C, C/C=C(/C)C(=O)OC, C=C1CCOC1=O, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C(=O)OC2C=CCCC=CCCC12

Scaffold Graph/Node level:
CC1C(O)OC2CCCCCCCCC21

Scaffold Graph level:
CC1CC2CCCCCCCCC2C1C

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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: 3.474

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Chemical structure download