Xlbwtjghqufudj-pgkpsxlwsa-

Details

• Internal ID: ed32bb30-b87d-42b8-bc2c-bcc689c33e52
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (3R,4R,6R,8S,9R)-2,6,10,10-tetramethyltricyclo[6.3.0.03,6]undec-1-ene-3,4,9-triol
• SMILES (Canonical): CC1=C2CC(C(C2CC3(C1(C(C3)O)O)C)O)(C)C
• SMILES (Isomeric): CC1=C2CC([C@@H]([C@H]2C[C@]3([C@@]1([C@@H](C3)O)O)C)O)(C)C
• InChI: InChI=1S/C15H24O3/c1-8-9-5-13(2,3)12(17)10(9)6-14(4)7-11(16)15(8,14)18/h10-12,16-18H,5-7H2,1-4H3/t10-,11+,12+,14+,15+/m0/s1
• InChI Key: XLBWTJGHQUFUDJ-PGKPSXLWSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₃
• Molecular Weight: 252.35 g/mol
• Exact Mass: 252.17254462 g/mol
• Topological Polar Surface Area (TPSA): 60.70 Ų
• XlogP: 0.50

Synonyms

• InChI=1/C15H24O3/c1-8-9-5-13(2,3)12(17)10(9)6-14(4)7-11(16)15(8,14)18/h10-12,16-18H,5-7H2,1-4H3/t10-,11+,12+,14+,15+/m0/s1

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	93.31%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	91.33%	90.17%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	87.07%	96.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.67%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.46%	97.09%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	82.80%	97.21%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.41%	85.14%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.05%	100.00%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	81.26%	95.58%
CHEMBL1871	P10275	Androgen Receptor	80.07%	96.43%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 14544233
• LOTUS: LTS0091022
• wikiData: Q105329868