Xylaranol B

Details

• Internal ID: dc127800-dadb-401d-83fd-e081dca0114e
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Guaianes
• IUPAC Name: 2-[(3R,3aR,5S,8R,8aS)-8-hydroxy-3,8-dimethyl-2,3,3a,4,5,6,7,8a-octahydro-1H-azulen-5-yl]propane-1,2-diol
• SMILES (Canonical): CC1CCC2C1CC(CCC2(C)O)C(C)(CO)O
• SMILES (Isomeric): C[C@@H]1CC[C@H]2[C@@H]1C[C@H](CC[C@@]2(C)O)C(C)(CO)O
• InChI: InChI=1S/C15H28O3/c1-10-4-5-13-12(10)8-11(15(3,18)9-16)6-7-14(13,2)17/h10-13,16-18H,4-9H2,1-3H3/t10-,11+,12-,13+,14-,15?/m1/s1
• InChI Key: ZMKAVJLNYHOIQP-WQFUOLRDSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₈O₃
• Molecular Weight: 256.38 g/mol
• Exact Mass: 256.20384475 g/mol
• Topological Polar Surface Area (TPSA): 60.70 Ų
• XlogP: 1.80

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	99.70%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.39%	96.09%
CHEMBL206	P03372	Estrogen receptor alpha	92.62%	97.64%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	92.37%	100.00%
CHEMBL2996	Q05655	Protein kinase C delta	91.34%	97.79%
CHEMBL226	P30542	Adenosine A1 receptor	90.77%	95.93%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.04%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.87%	97.09%
CHEMBL1871	P10275	Androgen Receptor	89.38%	96.43%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.75%	85.14%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.03%	100.00%
CHEMBL233	P35372	Mu opioid receptor	87.83%	97.93%
CHEMBL218	P21554	Cannabinoid CB1 receptor	85.72%	96.61%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	85.15%	91.03%
CHEMBL237	P41145	Kappa opioid receptor	83.63%	98.10%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.06%	97.14%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	82.38%	92.68%
CHEMBL4370	P16662	UDP-glucuronosyltransferase 2B7	81.68%	100.00%
CHEMBL2581	P07339	Cathepsin D	80.89%	98.95%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.32%	100.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.00%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 46217966
• LOTUS: LTS0069189
• wikiData: Q77568208