[5-(5-Acetyloxy-3-methylpentyl)-1,1,4a,6-tetramethyl-3-(3,4,5-triacetyloxyoxan-2-yl)oxy-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] 2-methylbut-2-enoate

Details

• Internal ID: 5d14a9cb-c9f4-43d8-b71d-f16a0f7ee1c3
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: [5-(5-acetyloxy-3-methylpentyl)-1,1,4a,6-tetramethyl-3-(3,4,5-triacetyloxyoxan-2-yl)oxy-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] 2-methylbut-2-enoate
• SMILES (Canonical): CC=C(C)C(=O)OC1C(CC2(C(C1(C)C)CC=C(C2CCC(C)CCOC(=O)C)C)C)OC3C(C(C(CO3)OC(=O)C)OC(=O)C)OC(=O)C
• SMILES (Isomeric): CC=C(C)C(=O)OC1C(CC2(C(C1(C)C)CC=C(C2CCC(C)CCOC(=O)C)C)C)OC3C(C(C(CO3)OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C38H58O12/c1-12-22(3)35(43)50-34-29(49-36-33(48-27(8)42)32(47-26(7)41)30(20-45-36)46-25(6)40)19-38(11)28(15-13-21(2)17-18-44-24(5)39)23(4)14-16-31(38)37(34,9)10/h12,14,21,28-34,36H,13,15-20H2,1-11H3
• InChI Key: ZQADHXHDUPMORI-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₈H₅₈O₁₂
• Molecular Weight: 706.90 g/mol
• Exact Mass: 706.39282728 g/mol
• Topological Polar Surface Area (TPSA): 150.00 Ų
• XlogP: 6.20

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
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	98.74%	95.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.36%	94.45%
CHEMBL221	P23219	Cyclooxygenase-1	97.59%	90.17%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.82%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.92%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.57%	96.09%
CHEMBL2782	P35610	Acyl coenzyme A:cholesterol acyltransferase 1	91.72%	91.65%
CHEMBL2581	P07339	Cathepsin D	89.87%	98.95%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	89.21%	93.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.05%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.94%	99.17%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	86.49%	91.07%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	86.33%	96.47%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.13%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.88%	100.00%
CHEMBL3401	O75469	Pregnane X receptor	85.70%	94.73%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.26%	97.09%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	84.92%	89.67%
CHEMBL340	P08684	Cytochrome P450 3A4	84.13%	91.19%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	83.96%	91.24%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	83.53%	94.62%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.87%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.69%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.45%	99.23%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.38%	94.33%

Plants that contains it

• Gymnosperma glutinosum

Cross-Links

• PubChem: 162961267
• LOTUS: LTS0070062
• wikiData: Q105381361