Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID000572

Phytochemical name: Cedrelanol

Synonymous chemical names:
10-epi-(α)cadinol, epi-alpha-Cadinol, α-epi-cadinol, epi-α-cadinol, epi-alpha-cadinol, cadinol epi-α, epi-α-cadinol(=t-cadinol), 10-epi-aα-cadinol(t-cadinol), (epi-α)-cadinol

External chemical identifiers:
CID:CID_160799, ChEMBL:CHEMBL2228955, ChEBI:CHEBI:138042, ZINC:ZINC000005767672, SureChEMBL:SCHEMBL3679160

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Chemical structure information

SMILES:
CC1=C[C@@H]2[C@@H](CC1)[C@@](C)(O)CC[C@H]2C(C)C

InChI:
InChI=1S/C15H26O/c1-10(2)12-7-8-15(4,16)14-6-5-11(3)9-13(12)14/h9-10,12-14,16H,5-8H2,1-4H3/t12-,13-,14+,15-/m0/s1

InChIKey:
LHYHMMRYTDARSZ-XQLPTFJDSA-N

DeepSMILES:
CC=C[C@@H][C@@H]CC6))[C@@]C)O)CC[C@H]6CC)C

Functional groups:
CO, CC(=CC)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2CCCCC2CC1

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: 3.136

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Chemical structure download