Neocembrene

Details

• Internal ID: 1db5d4fe-2d38-434d-99c9-a84b0d9cac35
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Cembrane diterpenoids
• IUPAC Name: (1E,5E,9E,12R)-1,5,9-trimethyl-12-prop-1-en-2-ylcyclotetradeca-1,5,9-triene
• SMILES (Canonical): CC1=CCCC(=CCC(CCC(=CCC1)C)C(=C)C)C
• SMILES (Isomeric): C/C/1=C\CC/C(=C/C[C@@H](CC/C(=C/CC1)/C)C(=C)C)/C
• InChI: InChI=1S/C20H32/c1-16(2)20-14-12-18(4)10-6-8-17(3)9-7-11-19(5)13-15-20/h8,11-12,20H,1,6-7,9-10,13-15H2,2-5H3/b17-8+,18-12+,19-11+/t20-/m0/s1
• InChI Key: VWSPQDDPRITBAM-KPGNMOGWSA-N
• Popularity: 17 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₂
• Molecular Weight: 272.50 g/mol
• Exact Mass: 272.250401021 g/mol
• Topological Polar Surface Area (TPSA): 0.00 Ų
• XlogP: 5.90

Synonyms

• Cembrene A
• Neocembrene A
• (R)-(-)-Cembrene A
• (R)-cembrene A
• (-)-Cembrene A
• 31570-39-5
• CHEBI:7501
• 2WGK4P4230
• (1E,5E,9E,12R)-1,5,9-trimethyl-12-prop-1-en-2-ylcyclotetradeca-1,5,9-triene
• 1,5,9-Trimethyl-12-(1-methylethenyl)-1,5,9-cyclotetradecatriene
• 1,5,9-Cyclotetradecatriene, 1,5,9-trimethyl-12-(1-methylethenyl)-, (1E,5E,9E,12R)-
• Cembren A
• NSC-309918
• 1,5,9-Cyclotetradecatriene, 1,5,9-trimethyl-12-(1-methylethenyl)-, (R-(E,E,E))-
• 1,5,9-Cyclotetradecatriene, 1,5,9-trimethyl-12-(1-methylethenyl)-, [R-(E,E,E)]-
• NEOCEMBRENE [MI]
• UNII-2WGK4P4230
• CHEMBL518765
• 1,5,9-Cyclotetradecatriene, 13-isopropenyl-2,6,10-trimethyl-, (-)-
• CHEBI:82800
• (R,1E,5E,9E)-1,5,9-Trimethyl-12-(prop-1-en-2-yl)cyclotetradeca-1,5,9-triene
• VWSPQDDPRITBAM-KPGNMOGWSA-N
• LMPR0104190001
• NSC 309918
• C09140
• Q5058639
• (1E,5E,9E,12R)-1,5,9-trimethyl-12-(prop-1-en-2-yl)cyclotetradeca-1,5,9-triene
• (1E,5E,9E,12R)-1,5,9-Trimethyl-12-(propan-2-en-2-yl)cyclotetradeca-1,5,9-triene

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.63%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.70%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.75%	96.09%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	83.28%	97.21%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.44%	100.00%
CHEMBL2581	P07339	Cathepsin D	82.04%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.72%	95.56%

Plants that contains it

• Cedrela odorata
• Commiphora wightii
• Garcinia paucinervis
• Perilla frutescens var. hirtella

Cross-Links

• PubChem: 5281384
• LOTUS: LTS0173151
• wikiData: Q5058639