Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID018071

Phytochemical name: (+)-Aromadendrene

Synonymous chemical names:
(+)-Aromadendrene

External chemical identifiers:
CID:CID_11095734, ChEMBL:CHEMBL2269083, ZINC:ZINC000049708061, SureChEMBL:SCHEMBL61622, Molport-002-526-860

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Chemical structure information

SMILES:
C[C@@H]1CC[C@@H]2[C@@H]1[C@H]1[C@H](C1(C)C)CCC2=C

InChI:
InChI=1S/C15H24/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h10-14H,1,5-8H2,2-4H3/t10-,11+,12-,13-,14-/m1/s1

InChIKey:
ITYNGVSTWVVPIC-XVIXHAIJSA-N

DeepSMILES:
C[C@@H]CC[C@@H][C@@H]5[C@H][C@H]C3C)C))CCC7=C

Functional groups:
C=C(C)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCC2CC2C2CCCC12

Scaffold Graph/Node level:
CC1CCC2CC2C2CCCC12

Scaffold Graph level:
CC1CCC2CC2C2CCCC12

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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: Aromadendrane sesquiterpenoids

NP-Likeness score: 3.363

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Chemical structure download