[6,18-Dihydroxy-18-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2,6,10,15-tetramethyloctadeca-2,10,14-trien-7-yl] acetate

Details

• Internal ID: 3dc5486b-d110-4929-8848-e81aa4e2e36a
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: [6,18-dihydroxy-18-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2,6,10,15-tetramethyloctadeca-2,10,14-trien-7-yl] acetate
• SMILES (Canonical): CC(=CCCC(C)(C(CCC(=CCCC=C(C)CCC(C1(CCC(O1)C(C)(C)O)C)O)C)OC(=O)C)O)C
• SMILES (Isomeric): CC(=CCCC(C)(C(CCC(=CCCC=C(C)CCC(C1(CCC(O1)C(C)(C)O)C)O)C)OC(=O)C)O)C
• InChI: InChI=1S/C32H56O6/c1-23(2)13-12-21-31(8,36)29(37-26(5)33)19-17-25(4)15-11-10-14-24(3)16-18-27(34)32(9)22-20-28(38-32)30(6,7)35/h13-15,27-29,34-36H,10-12,16-22H2,1-9H3
• InChI Key: UXJCAWNWJBFSIV-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₅₆O₆
• Molecular Weight: 536.80 g/mol
• Exact Mass: 536.40768950 g/mol
• Topological Polar Surface Area (TPSA): 96.20 Ų
• XlogP: 6.50

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	98.39%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.68%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.21%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.61%	96.09%
CHEMBL2581	P07339	Cathepsin D	91.79%	98.95%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	91.12%	96.77%
CHEMBL284	P27487	Dipeptidyl peptidase IV	90.63%	95.69%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.40%	97.09%
CHEMBL3359	P21462	Formyl peptide receptor 1	89.29%	93.56%
CHEMBL4227	P25090	Lipoxin A4 receptor	88.39%	100.00%
CHEMBL340	P08684	Cytochrome P450 3A4	88.19%	91.19%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	86.55%	92.62%
CHEMBL2842	P42345	Serine/threonine-protein kinase mTOR	86.23%	92.78%
CHEMBL218	P21554	Cannabinoid CB1 receptor	85.98%	96.61%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	85.63%	95.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.57%	99.17%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	85.34%	89.05%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	84.42%	95.71%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.03%	85.14%
CHEMBL3401	O75469	Pregnane X receptor	83.97%	94.73%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	83.66%	82.50%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	83.15%	92.88%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.46%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.29%	89.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.25%	91.07%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	81.94%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.81%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.71%	100.00%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	81.48%	97.50%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	81.44%	93.04%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	81.38%	89.34%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	81.03%	96.90%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.82%	97.14%
CHEMBL2413	P32246	C-C chemokine receptor type 1	80.80%	89.50%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.49%	95.89%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	80.42%	97.47%

Plants that contains it

• Simaba orinocensis

Cross-Links

• PubChem: 162881634
• LOTUS: LTS0204235
• wikiData: Q105280851