Summary

IMPPAT Phytochemical identifier: IMPHY003382

Phytochemical name: Arnicolide D

Synonymous chemical names:
arnicolide d

External chemical identifiers:
CID:182199, ChEMBL:CHEMBL187998, ZINC:ZINC000006031422, MolPort-005-945-744

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Chemical structure information

SMILES:
C[C@@H]1C[C@H]2OC(=O)[C@H]([C@H]2[C@@H]([C@]2([C@H]1C=CC2=O)C)OC(=O)C(=C)C)C

InChI:
InChI=1S/C19H24O5/c1-9(2)17(21)24-16-15-11(4)18(22)23-13(15)8-10(3)12-6-7-14(20)19(12,16)5/h6-7,10-13,15-16H,1,8H2,2-5H3/t10-,11+,12+,13-,15-,16+,19+/m1/s1

InChIKey:
NZESEVTYUVXOTC-APDQSUQKSA-N

DeepSMILES:
C[C@@H]C[C@H]OC=O)[C@H][C@H]5[C@@H][C@][C@H]%10C=CC5=O)))))C))OC=O)C=C)C))))))C

Functional groups:
C=C(C)C(=O)OC, 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: 3.32

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Chemical structure download