11-(Hydroxymethyl)-5-methyl-8-prop-1-en-2-ylcyclotetradeca-1,5-diene-1-carboxylic acid

Details

• Internal ID: 7c9c9437-10c8-46d0-b939-bb03ad5f114a
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Cembrane diterpenoids
• IUPAC Name: 11-(hydroxymethyl)-5-methyl-8-prop-1-en-2-ylcyclotetradeca-1,5-diene-1-carboxylic acid
• SMILES (Canonical): CC1=CCC(CCC(CCCC(=CCC1)C(=O)O)CO)C(=C)C
• SMILES (Isomeric): CC1=CCC(CCC(CCCC(=CCC1)C(=O)O)CO)C(=C)C
• InChI: InChI=1S/C20H32O3/c1-15(2)18-12-10-16(3)6-4-8-19(20(22)23)9-5-7-17(14-21)11-13-18/h8,10,17-18,21H,1,4-7,9,11-14H2,2-3H3,(H,22,23)
• InChI Key: WZMNIACHVDKCII-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₂O₃
• Molecular Weight: 320.50 g/mol
• Exact Mass: 320.23514488 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 4.80

Synonyms

There are no found synonyms.

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.39%	96.09%
CHEMBL2581	P07339	Cathepsin D	91.55%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.82%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.40%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.55%	95.56%
CHEMBL3359	P21462	Formyl peptide receptor 1	87.08%	93.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.57%	97.09%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	84.40%	93.00%
CHEMBL218	P21554	Cannabinoid CB1 receptor	83.97%	96.61%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	83.23%	93.04%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.80%	96.95%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.66%	95.50%

Plants that contains it

• Cleome viscosa

Cross-Links

• PubChem: 162931456
• LOTUS: LTS0070780
• wikiData: Q105323328