Summary

IMPPAT Phytochemical identifier: IMPHY002587

Phytochemical name: 6-O-isovaleryldihydrohelenalin

Synonymous chemical names:
arnicolide b

External chemical identifiers:
CID:14656908, ChEMBL:CHEMBL452752, ZINC:ZINC000040380538

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Chemical structure information

SMILES:
CC(CC(=O)O[C@H]1[C@H]2[C@@H](C[C@H]([C@H]3[C@@]1(C)C(=O)C=C3)C)OC(=O)[C@H]2C)C

InChI:
InChI=1S/C20H28O5/c1-10(2)8-16(22)25-18-17-12(4)19(23)24-14(17)9-11(3)13-6-7-15(21)20(13,18)5/h6-7,10-14,17-18H,8-9H2,1-5H3/t11-,12+,13+,14-,17-,18+,20+/m1/s1

InChIKey:
XOSUIROVCFABAY-QUQQNCTQSA-N

DeepSMILES:
CCCC=O)O[C@H][C@H][C@@H]C[C@H][C@H][C@@]7C)C=O)C=C5)))))C)))OC=O)[C@H]5C))))))))))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: 3.015

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Chemical structure download