5,10-Dihydroxy-2,6,10-trimethyldodeca-2,6,11-trien-4-one

Details

• Internal ID: b03bb79b-3947-4480-a7bf-1181685c021c
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 5,10-dihydroxy-2,6,10-trimethyldodeca-2,6,11-trien-4-one
• SMILES (Canonical): CC(=CC(=O)C(C(=CCCC(C)(C=C)O)C)O)C
• SMILES (Isomeric): CC(=CC(=O)C(C(=CCCC(C)(C=C)O)C)O)C
• InChI: InChI=1S/C15H24O3/c1-6-15(5,18)9-7-8-12(4)14(17)13(16)10-11(2)3/h6,8,10,14,17-18H,1,7,9H2,2-5H3
• InChI Key: XYWBLAUDERPPOJ-UHFFFAOYSA-N
• Popularity: 0 references 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): 57.50 Ų
• XlogP: 2.90

Synonyms

• 5,10-Dihydroxy-2,6,10-trimethyldodeca-2,6,11-trien-4-one
• 79081-59-7

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
CHEMBL2581	P07339	Cathepsin D	92.53%	98.95%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	92.00%	89.34%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.06%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	89.84%	94.73%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	86.67%	96.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.42%	99.17%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	85.99%	96.47%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	85.84%	90.93%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.91%	97.25%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	83.84%	97.21%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	82.06%	98.75%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	81.00%	100.00%

Plants that contains it

• Geigeria ornativa
• Vernonanthura polyanthes

Cross-Links

• PubChem: 53439072
• LOTUS: LTS0090459
• wikiData: Q82633470