Summary

IMPPAT Phytochemical identifier: IMPHY013699

Phytochemical name: Articulone

Synonymous chemical names:
articulone

External chemical identifiers:
CID:131752013, ZINC:ZINC000095619492

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Chemical structure information

SMILES:
C=C1C[C@@]23C(=C1C)C[C@H](C3(C)C)CC[C@H]2C

InChI:
InChI=1S/C16H24/c1-10-9-16-11(2)6-7-13(15(16,4)5)8-14(16)12(10)3/h11,13H,1,6-9H2,2-5H3/t11-,13-,16+/m1/s1

InChIKey:
CASPQMNSCBDWDR-KFNAQCHYSA-N

DeepSMILES:
C=CC[C@]C=C5C))C[C@H]C5C)C))CC[C@H]7C

Functional groups:
C=C1CCC(C)=C1C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C=C2CC3CCCC2(C1)C3

Scaffold Graph/Node level:
CC1CC2CC3CCCC2(C1)C3

Scaffold Graph level:
CC1CC2CC3CCCC2(C1)C3

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Sesquiterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Patchoulane sesquiterpenoids

NP-Likeness score: 3.007

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Chemical structure download