Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID000749

Phytochemical name: allo-Aromadendrene epoxide

Synonymous chemical names:
allo-aromadrene epoxide, allo-aromadendrene epoxide, allo-Aromadendrene epoxide, epoxy-allo-alloaromadendrene, epoxi-allo-aromadendrene

External chemical identifiers:
CID:CID_91746712

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Chemical structure information

SMILES:
CC1CCC2C1[C@@H]1[C@@H](C1(C)C)CCC12OC1

InChI:
InChI=1S/C15H24O/c1-9-4-5-10-12(9)13-11(14(13,2)3)6-7-15(10)8-16-15/h9-13H,4-8H2,1-3H3/t9?,10?,11-,12?,13-,15?/m0/s1

InChIKey:
XPGWKKLDFXNBPJ-GNSINPLFSA-N

DeepSMILES:
CCCCCC5[C@@H][C@@H]C3C)C))CCC7OC3

Functional groups:
CC1(C)CO1

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CC2C3CC3CCC3(CO3)C2C1

Scaffold Graph/Node level:
C1CC2C3CC3CCC3(CO3)C2C1

Scaffold Graph level:
C1CC2C3CC3CCC3(CC3)C2C1

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Chemical classification

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Aromadendrane sesquiterpenoids

NP-Likeness score: 3.032

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Chemical structure download