Summary

IMPPAT Phytochemical identifier: IMPHY007740

Phytochemical name: (4aR,5S,8aR)-3-methyl-8-methylidene-5-propan-2-yl-1,4a,5,6,7,8a-hexahydronaphthalen-2-one

Synonymous chemical names:
cadina-4,10(15)-dien-3-one, cadina-4-10(15)–dien-3-one

External chemical identifiers:
CID:12067196, ZINC:ZINC000013381321

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Chemical structure information

SMILES:
C=C1CC[C@H]([C@H]2[C@H]1CC(=O)C(=C2)C)C(C)C

InChI:
InChI=1S/C15H22O/c1-9(2)12-6-5-10(3)13-8-15(16)11(4)7-14(12)13/h7,9,12-14H,3,5-6,8H2,1-2,4H3/t12-,13-,14-/m0/s1

InChIKey:
QUTSKAAVYUOEQA-IHRRRGAJSA-N

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

Functional groups:
C=C(C)C, CC(=O)C(C)=CC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCCC2C=CC(=O)CC12

Scaffold Graph/Node level:
CC1CCCC2CCC(O)CC12

Scaffold Graph level:
CC1CCC2CCCC(C)C2C1

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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: Cadinane sesquiterpenoids

NP-Likeness score: 2.972

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Chemical structure download