Summary

IMPPAT Phytochemical identifier: IMPHY001069

Phytochemical name: Arnicolide A

Synonymous chemical names:
arnicolide, arnicolide a

External chemical identifiers:
CID:442145, ChEMBL:CHEMBL425554, ChEBI:2829, ZINC:ZINC000004097997

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Chemical structure information

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

InChI:
InChI=1S/C17H22O5/c1-8-7-12-14(9(2)16(20)22-12)15(21-10(3)18)17(4)11(8)5-6-13(17)19/h5-6,8-9,11-12,14-15H,7H2,1-4H3/t8-,9+,11+,12-,14-,15+,17+/m1/s1

InChIKey:
NEIIKBWBBCJSQU-HESYKRBGSA-N

DeepSMILES:
CC=O)O[C@H][C@H][C@H]OC=O)[C@H]5C))))C[C@H][C@H][C@@]7C)C=O)C=C5)))))C

Functional groups:
CC(=O)OC, O=C1C=CCC1

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2CC3C(=O)C=CC3CCC2O1

Scaffold Graph/Node level:
OC1CC2CC3C(O)CCC3CCC2O1

Scaffold Graph level:
CC1CC2CCC3CCC(C)C3CC2C1

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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: Pseudoguaiane sesquiterpenoids

NP-Likeness score: 3.466

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Chemical structure download