Summary

IMPPAT Phytochemical identifier: IMPHY014268

Phytochemical name: 8-Desoxycumambrin b

Synonymous chemical names:
8-desoxycumambrin b

External chemical identifiers:
CID:13895563

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Chemical structure information

SMILES:
CC1=CC[C@@H]2[C@H]1[C@@H]1OC(=O)C(=C)[C@@H]1CC[C@@]2(C)O

InChI:
InChI=1S/C15H20O3/c1-8-4-5-11-12(8)13-10(6-7-15(11,3)17)9(2)14(16)18-13/h4,10-13,17H,2,5-7H2,1,3H3/t10-,11+,12-,13+,15+/m0/s1

InChIKey:
OFLYCXXPHVLOQG-GGAZOKNXSA-N

DeepSMILES:
CC=CC[C@@H][C@H]5[C@@H]OC=O)C=C)[C@@H]5CC[C@@]%10C)O

Functional groups:
C=C1CCOC1=O, CC=C(C)C, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C(=O)OC2C1CCCC1CC=CC12

Scaffold Graph/Node level:
CC1C(O)OC2C3CCCC3CCCC12

Scaffold Graph level:
CC1CC2C3CCCC3CCCC2C1C

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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: Guaiane sesquiterpenoids

NP-Likeness score: 3.696

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Chemical structure download