Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID001459

Phytochemical name: Cadinane

Synonymous chemical names:
Cadinane, (-)-cadinane, candinene, cadinene

External chemical identifiers:
CID:CID_9548708, ChEBI:CHEBI:36513, ZINC:ZINC000064624187

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Chemical structure information

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

InChI:
InChI=1S/C15H28/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h10-15H,5-9H2,1-4H3/t11-,12-,13-,14-,15-/m0/s1

InChIKey:
FZZNNPQZDRVKLU-YTFOTSKYSA-N

DeepSMILES:
C[C@H]CC[C@@H][C@@H]C6)[C@@H]CC[C@@H]6C))))CC)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC2CCCCC2C1

Scaffold Graph/Node level:
C1CCC2CCCCC2C1

Scaffold Graph level:
C1CCC2CCCCC2C1

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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: 1.858

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Chemical structure download