[2-Hydroxy-5-(hydroxymethyl)-5,9,13-trimethyl-16-tetracyclo[11.2.1.01,10.04,9]hexadec-14-enyl] acetate

Details

• Internal ID: f263d439-ac63-4cdd-94de-25a7eb47600f
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: [2-hydroxy-5-(hydroxymethyl)-5,9,13-trimethyl-16-tetracyclo[11.2.1.01,10.04,9]hexadec-14-enyl] acetate
• InChI: InChI=1S/C22H34O4/c1-14(24)26-18-19(2)9-6-15-21(4)8-5-7-20(3,13-23)16(21)12-17(25)22(15,18)11-10-19/h10-11,15-18,23,25H,5-9,12-13H2,1-4H3
• InChI Key: NHTHQAOIQLEDDF-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₃₄O₄
• Molecular Weight: 362.50 g/mol
• Exact Mass: 362.24570956 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 4.00

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.50%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.26%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.15%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.13%	97.25%
CHEMBL2581	P07339	Cathepsin D	91.84%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.59%	97.09%
CHEMBL340	P08684	Cytochrome P450 3A4	89.50%	91.19%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.48%	95.89%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	85.98%	82.69%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.80%	96.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.51%	100.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.97%	95.50%

Plants that contains it

• Sideritis pusilla

Cross-Links

• PubChem: 162995579
• LOTUS: LTS0211772
• wikiData: Q105179576