(1R,4R,5R,9S)-4,5-dihydroxycaryophyllan-8(13)-ene

Details

• Internal ID: 71f63e5f-f013-4cbb-bde2-1b10d8620ad3
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (1R,4R,5R,9S)-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undecane-4,5-diol
• InChI: InChI=1S/C15H26O2/c1-10-5-6-13(16)15(4,17)8-7-12-11(10)9-14(12,2)3/h11-13,16-17H,1,5-9H2,2-4H3/t11-,12-,13-,15-/m1/s1
• InChI Key: XZTGVWRBZDBQLP-RGCMKSIDSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₆O₂
• Molecular Weight: 238.37 g/mol
• Exact Mass: 238.193280068 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 2.60

Synonyms

• BDBM50241721
• (1R,4R,5R,9S)-4,5-dihydroxycaryophyllan-8(13)-ene

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	96.28%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	92.46%	100.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.10%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.27%	96.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	89.78%	92.94%
CHEMBL1871	P10275	Androgen Receptor	87.00%	96.43%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.96%	97.09%
CHEMBL221	P23219	Cyclooxygenase-1	86.62%	90.17%
CHEMBL259	P32245	Melanocortin receptor 4	85.13%	95.38%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.22%	95.89%
CHEMBL226	P30542	Adenosine A1 receptor	83.31%	95.93%

Plants that contains it

• Sindora sumatrana

Cross-Links

• PubChem: 10444237
• LOTUS: LTS0122518
• wikiData: Q105345161