Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID000991

Phytochemical name: beta-Maaliene

Synonymous chemical names:
β-maaliene, beta maaliene, (1aR,3aS,7bS)-1,1,3a,7-Tetramethyl-1a,2,3,3a,4,5,6,7b-octahydro-1H-cyclopropa[a]naphthalene, beta-maaliene, beta maaleine

External chemical identifiers:
CID:CID_101596917, ChEBI:CHEBI:132831, ZINC:ZINC000085511874

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Chemical structure information

SMILES:
CC1=C2[C@H]3[C@H](C3(C)C)CC[C@@]2(CCC1)C

InChI:
InChI=1S/C15H24/c1-10-6-5-8-15(4)9-7-11-13(12(10)15)14(11,2)3/h11,13H,5-9H2,1-4H3/t11-,13-,15+/m1/s1

InChIKey:
UPGLJTCDRBIZKP-KYOSRNDESA-N

DeepSMILES:
CC=C[C@H][C@H]C3C)C))CC[C@@]6CCC%10)))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2C(CCC1)CCC1CC21

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1CC12

Scaffold Graph level:
C1CCC2C(C1)CCC1CC12

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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: Cycloeudesmane sesquiterpenoids

NP-Likeness score: 2.606

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Chemical structure download