beta-Cembrenediol

Details

• Internal ID: 5daf8c1c-877c-423c-be34-568ab37ba292
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Cembrane diterpenoids
• IUPAC Name: (1R,3R,4Z,8Z,12S,13Z)-1,5,9-trimethyl-12-propan-2-ylcyclotetradeca-4,8,13-triene-1,3-diol
• SMILES (Canonical): CC1=CCCC(=CC(CC(C=CC(CC1)C(C)C)(C)O)O)C
• SMILES (Isomeric): C/C/1=C/CC/C(=C\[C@@H](C[C@@](/C=C\[C@@H](CC1)C(C)C)(C)O)O)/C
• InChI: InChI=1S/C20H34O2/c1-15(2)18-10-9-16(3)7-6-8-17(4)13-19(21)14-20(5,22)12-11-18/h7,11-13,15,18-19,21-22H,6,8-10,14H2,1-5H3/b12-11-,16-7-,17-13-/t18-,19+,20+/m1/s1
• InChI Key: RIVKDDXPCFBMOV-PCFHHCMKSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₄O₂
• Molecular Weight: 306.50 g/mol
• Exact Mass: 306.255880323 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 4.00

Synonyms

• 57605-81-9
• (+)-beta-Cembratrienediol
• beta-2,7,11-Cembratriene-4,6-diol
• (1R,3R,4Z,8Z,12S,13Z)-1,5,9-trimethyl-12-propan-2-ylcyclotetradeca-4,8,13-triene-1,3-diol
• beta-4,8,13-Duvatriene-1,3-diol
• CCRIS 5453
• beta -Cembrenediol
• (1R-(1R*,3R*,4E,8E,12S*,13E))-1,5,9-Trimethyl-12-(1-methylethyl)-4,8,13-cyclotetradecatriene-1,3-diol
• 4,8,13-Cyclotetradecatriene-1,3-diol, 1,5,9-trimethyl-12-(1-methylethyl)-, (1R,3R,4E,8E,12S,13E)-
• 4,8,13-Cyclotetradecatriene-1,3-diol, 1,5,9-trimethyl-12-(1-methylethyl)-, (1R-(1R*,3R*,4E,8E,12S*,13E))-

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.10%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.33%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.71%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.41%	100.00%
CHEMBL218	P21554	Cannabinoid CB1 receptor	88.22%	96.61%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.42%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.84%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.45%	95.56%
CHEMBL1871	P10275	Androgen Receptor	84.42%	96.43%
CHEMBL4208	P20618	Proteasome component C5	83.48%	90.00%
CHEMBL221	P23219	Cyclooxygenase-1	82.55%	90.17%
CHEMBL226	P30542	Adenosine A1 receptor	82.27%	95.93%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.95%	89.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.70%	93.56%

Plants that contains it

• Nicotiana tabacum

Cross-Links

• PubChem: 6440192
• LOTUS: LTS0248055
• wikiData: Q105237188