5-(2-Hydroxypropan-2-yl)-2,8,12-trimethylcyclotetradeca-5,7,11-triene-1,2-diol

Details

• Internal ID: 613032df-252a-4a07-9087-19c5479a8c37
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Cembrane diterpenoids
• IUPAC Name: 5-(2-hydroxypropan-2-yl)-2,8,12-trimethylcyclotetradeca-5,7,11-triene-1,2-diol
• SMILES (Canonical): CC1=CCCC(=CC=C(CCC(C(CC1)O)(C)O)C(C)(C)O)C
• SMILES (Isomeric): CC1=CCCC(=CC=C(CCC(C(CC1)O)(C)O)C(C)(C)O)C
• InChI: InChI=1S/C20H34O3/c1-15-7-6-8-16(2)10-12-18(21)20(5,23)14-13-17(11-9-15)19(3,4)22/h8-9,11,18,21-23H,6-7,10,12-14H2,1-5H3
• InChI Key: DFJSWEJPLPHMFZ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₄O₃
• Molecular Weight: 322.50 g/mol
• Exact Mass: 322.25079494 g/mol
• Topological Polar Surface Area (TPSA): 60.70 Ų
• XlogP: 2.30

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	99.03%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.45%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.02%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.55%	100.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.66%	96.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	85.63%	92.94%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	85.54%	90.93%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.30%	95.89%
CHEMBL218	P21554	Cannabinoid CB1 receptor	85.03%	96.61%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.62%	97.09%
CHEMBL1871	P10275	Androgen Receptor	81.54%	96.43%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162873309
• LOTUS: LTS0054440
• wikiData: Q104977934