[2',10'-Diacetyloxy-8',12',15',15'-tetramethyl-5'-[3-(methylamino)-3-phenylpropanoyl]oxy-13'-oxospiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-9'-yl] pyridine-3-carboxylate

Details

• Internal ID: b2a34179-3dc8-4940-85a3-4b75b4629449
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Taxanes and derivatives
• IUPAC Name: [2',10'-diacetyloxy-8',12',15',15'-tetramethyl-5'-[3-(methylamino)-3-phenylpropanoyl]oxy-13'-oxospiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-9'-yl] pyridine-3-carboxylate
• SMILES (Canonical): CC1=C2C(C(C3(CCC(C4(C3C(C(C2(C)C)CC1=O)OC(=O)C)CO4)OC(=O)CC(C5=CC=CC=C5)NC)C)OC(=O)C6=CN=CC=C6)OC(=O)C
• SMILES (Isomeric): CC1=C2C(C(C3(CCC(C4(C3C(C(C2(C)C)CC1=O)OC(=O)C)CO4)OC(=O)CC(C5=CC=CC=C5)NC)C)OC(=O)C6=CN=CC=C6)OC(=O)C
• InChI: InChI=1S/C40H48N2O10/c1-22-29(45)18-27-33(49-23(2)43)35-39(6,16-15-30(40(35)21-48-40)51-31(46)19-28(41-7)25-12-9-8-10-13-25)36(52-37(47)26-14-11-17-42-20-26)34(50-24(3)44)32(22)38(27,4)5/h8-14,17,20,27-28,30,33-36,41H,15-16,18-19,21H2,1-7H3
• InChI Key: WBELIWHXAWQQHE-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₀H₄₈N₂O₁₀
• Molecular Weight: 716.80 g/mol
• Exact Mass: 716.33089573 g/mol
• Topological Polar Surface Area (TPSA): 160.00 Ų
• XlogP: 3.50

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
CHEMBL221	P23219	Cyclooxygenase-1	98.30%	90.17%
CHEMBL2581	P07339	Cathepsin D	96.73%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	95.80%	99.23%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.41%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.76%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.66%	86.33%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	93.55%	81.11%
CHEMBL5028	O14672	ADAM10	92.98%	97.50%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.79%	85.14%
CHEMBL2996	Q05655	Protein kinase C delta	90.82%	97.79%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	90.75%	89.34%
CHEMBL202	P00374	Dihydrofolate reductase	90.69%	89.92%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.97%	94.45%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	87.93%	97.33%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	85.98%	94.08%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	84.88%	91.07%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	84.70%	94.62%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	84.43%	92.62%
CHEMBL3524	P56524	Histone deacetylase 4	84.24%	92.97%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.66%	95.56%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	83.61%	96.67%
CHEMBL2535	P11166	Glucose transporter	83.45%	98.75%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.29%	95.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.03%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.57%	89.00%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	82.27%	88.42%
CHEMBL4302	P08183	P-glycoprotein 1	81.74%	92.98%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.34%	96.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.68%	99.17%
CHEMBL4040	P28482	MAP kinase ERK2	80.43%	83.82%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	80.28%	95.17%

Plants that contains it

• Prumnopitys andina

Cross-Links

• PubChem: 14446217
• LOTUS: LTS0128501
• wikiData: Q105300691