Summary

IMPPAT Phytochemical identifier: IMPHY014227

Phytochemical name: Arborescin

Synonymous chemical names:
arborescin

External chemical identifiers:
CID:11807014, ChEBI:73226, ZINC:ZINC000005529685, FDASRS:N534V4NHPR

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Chemical structure information

SMILES:
CC1=CC[C@]23[C@H]1[C@H]1OC(=O)[C@H]([C@@H]1CC[C@@]3(O2)C)C

InChI:
InChI=1S/C15H20O3/c1-8-4-7-15-11(8)12-10(9(2)13(16)17-12)5-6-14(15,3)18-15/h4,9-12H,5-7H2,1-3H3/t9-,10-,11+,12-,14-,15+/m0/s1

InChIKey:
CBRKCJOSZHRKFH-UVGOUCATSA-N

DeepSMILES:
CC=CC[C@@][C@H]5[C@H]OC=O)[C@H][C@@H]5CC[C@@]%10O%11)C)))))C

Functional groups:
CC=C(C)C, COC(C)=O, C[C@]1(C)O[C@]1(C)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2CCC3OC34CC=CC4C2O1

Scaffold Graph/Node level:
OC1CC2CCC3OC34CCCC4C2O1

Scaffold Graph level:
CC1CC2CCC3CC34CCCC4C2C1

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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: 3.634

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Chemical structure download