[3-acetyloxy-4-(2-acetyloxy-3-hydroxy-3-methylpent-4-enyl)-3,8,8-trimethyl-2,4,5,6,7,8a-hexahydro-1H-naphthalen-4a-yl]methyl acetate

Details

• Internal ID: df690299-ceaf-4d63-9de1-da5425ca997b
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: [3-acetyloxy-4-(2-acetyloxy-3-hydroxy-3-methylpent-4-enyl)-3,8,8-trimethyl-2,4,5,6,7,8a-hexahydro-1H-naphthalen-4a-yl]methyl acetate
• SMILES (Canonical): CC(=O)OCC12CCCC(C1CCC(C2CC(C(C)(C=C)O)OC(=O)C)(C)OC(=O)C)(C)C
• SMILES (Isomeric): CC(=O)OCC12CCCC(C1CCC(C2CC(C(C)(C=C)O)OC(=O)C)(C)OC(=O)C)(C)C
• InChI: InChI=1S/C26H42O7/c1-9-24(7,30)22(32-18(3)28)15-21-25(8,33-19(4)29)14-11-20-23(5,6)12-10-13-26(20,21)16-31-17(2)27/h9,20-22,30H,1,10-16H2,2-8H3
• InChI Key: DAHUQEGQJYTVCS-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₄₂O₇
• Molecular Weight: 466.60 g/mol
• Exact Mass: 466.29305367 g/mol
• Topological Polar Surface Area (TPSA): 99.10 Ų
• XlogP: 4.30

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	99.86%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.13%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.44%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.26%	94.45%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	94.24%	82.69%
CHEMBL2581	P07339	Cathepsin D	90.83%	98.95%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	87.78%	89.34%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	87.08%	91.03%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	87.07%	91.07%
CHEMBL1937	Q92769	Histone deacetylase 2	86.26%	94.75%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	86.08%	95.50%
CHEMBL4227	P25090	Lipoxin A4 receptor	85.33%	100.00%
CHEMBL340	P08684	Cytochrome P450 3A4	84.42%	91.19%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	84.29%	94.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.15%	97.09%
CHEMBL3975	P09467	Fructose-1,6-bisphosphatase	83.84%	92.95%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	83.48%	91.24%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	83.43%	95.71%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	83.43%	98.75%
CHEMBL5028	O14672	ADAM10	83.39%	97.50%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	83.38%	94.62%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.16%	95.89%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	82.67%	97.29%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	82.65%	93.03%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.55%	100.00%
CHEMBL3922	P50579	Methionine aminopeptidase 2	82.48%	97.28%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.47%	92.62%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.43%	100.00%
CHEMBL2664	P23526	Adenosylhomocysteinase	81.16%	86.67%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.84%	93.56%

Plants that contains it

• Ptychanthus striatus

Cross-Links

• PubChem: 73810076
• LOTUS: LTS0093084
• wikiData: Q104973574