[(1S,3S,9S,10R,12S,13S,16R,17R)-8,8,13,17-tetramethyl-16-[(1S)-1-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6-oxo-7-oxapentacyclo[10.7.0.01,3.03,9.013,17]nonadec-4-en-10-yl] acetate

Details

• Internal ID: c25fd27e-9530-4b23-ae51-0814eacc03ab
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: [(1S,3S,9S,10R,12S,13S,16R,17R)-8,8,13,17-tetramethyl-16-[(1S)-1-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6-oxo-7-oxapentacyclo[10.7.0.01,3.03,9.013,17]nonadec-4-en-10-yl] acetate
• SMILES (Canonical): CC1=CCC(OC1=O)C(C)C2CCC3(C2(CCC45C3CC(C6C4(C5)C=CC(=O)OC6(C)C)OC(=O)C)C)C
• SMILES (Isomeric): CC1=CC[C@H](OC1=O)[C@@H](C)[C@H]2CC[C@@]3([C@@]2(CC[C@]45[C@H]3C[C@H]([C@@H]6[C@]4(C5)C=CC(=O)OC6(C)C)OC(=O)C)C)C
• InChI: InChI=1S/C32H44O6/c1-18-8-9-22(37-27(18)35)19(2)21-10-12-30(7)24-16-23(36-20(3)33)26-28(4,5)38-25(34)11-13-32(26)17-31(24,32)15-14-29(21,30)6/h8,11,13,19,21-24,26H,9-10,12,14-17H2,1-7H3/t19-,21+,22-,23+,24-,26-,29+,30-,31-,32+/m0/s1
• InChI Key: RMYRSBINGIXRHW-HOGRQGJWSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₄₄O₆
• Molecular Weight: 524.70 g/mol
• Exact Mass: 524.31378912 g/mol
• Topological Polar Surface Area (TPSA): 78.90 Ų
• XlogP: 7.10

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.07%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.82%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.84%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.48%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.90%	99.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.96%	97.09%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	86.81%	94.08%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	85.97%	91.07%
CHEMBL340	P08684	Cytochrome P450 3A4	85.96%	91.19%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.46%	89.00%
CHEMBL4208	P20618	Proteasome component C5	84.97%	90.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.71%	97.14%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	84.41%	93.03%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.13%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.06%	95.89%
CHEMBL2782	P35610	Acyl coenzyme A:cholesterol acyltransferase 1	83.66%	91.65%
CHEMBL1937	Q92769	Histone deacetylase 2	82.69%	94.75%
CHEMBL221	P23219	Cyclooxygenase-1	82.63%	90.17%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	82.55%	93.04%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.20%	96.09%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.89%	93.56%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	81.81%	94.62%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	81.65%	95.71%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.28%	100.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	81.05%	96.77%
CHEMBL5028	O14672	ADAM10	80.55%	97.50%

Plants that contains it

• Schisandra bicolor

Cross-Links

• PubChem: 102421933
• LOTUS: LTS0092524
• wikiData: Q105241160