Summary

IMPPAT Phytochemical identifier: IMPHY002023

Phytochemical name: Naphtho(2,3-b)furan-2(3H)-one, 3a,4,4a,8a,9,9a-hexahydro-3,5,8a-trimethyl-, (3S-(3alpha,3abeta,4abeta,8aalpha,9abeta))-

Synonymous chemical names:
anthemidin

External chemical identifiers:
CID:155586

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Chemical structure information

SMILES:
CC1=CC=C[C@]2([C@H]1C[C@H]1[C@@H](C2)OC(=O)[C@H]1C)C

InChI:
InChI=1S/C15H20O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h4-6,10-13H,7-8H2,1-3H3/t10-,11+,12-,13+,15+/m0/s1

InChIKey:
BMCOUTUQAWFTFQ-GGAZOKNXSA-N

DeepSMILES:
CC=CC=C[C@][C@H]6C[C@H][C@@H]C6)OC=O)[C@H]5C))))))))C

Functional groups:
CC(=O)OC, CC1=CC=CCC1

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2CC3C=CC=CC3CC2O1

Scaffold Graph/Node level:
OC1CC2CC3CCCCC3CC2O1

Scaffold Graph level:
CC1CC2CC3CCCCC3CC2C1

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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: Eudesmane sesquiterpenoids

NP-Likeness score: 3.201

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Chemical structure download