[2,4,9,11-Tetraacetyloxy-15-[3-(dimethylamino)-3-phenylpropanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] benzoate

Details

• Internal ID: 10019cc3-4651-4bcd-b4e1-858cfe5d807f
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Taxanes and derivatives
• IUPAC Name: [2,4,9,11-tetraacetyloxy-15-[3-(dimethylamino)-3-phenylpropanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] benzoate
• SMILES (Canonical): CC1=C2C(C(C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)CC(C5=CC=CC=C5)N(C)C)O)OC(=O)C)(CO4)OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)C6=CC=CC=C6
• SMILES (Isomeric): CC1=C2C(C(C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)CC(C5=CC=CC=C5)N(C)C)O)OC(=O)C)(CO4)OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)C6=CC=CC=C6
• InChI: InChI=1S/C46H57NO14/c1-25-33(59-36(52)21-32(47(9)10)30-17-13-11-14-18-30)23-46(54)41(58-28(4)50)39-44(8,34(56-26(2)48)22-35-45(39,24-55-35)61-29(5)51)40(57-27(3)49)38(37(25)43(46,6)7)60-42(53)31-19-15-12-16-20-31/h11-20,32-35,38-41,54H,21-24H2,1-10H3
• InChI Key: QSFNPGPZKAEJTK-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₆H₅₇NO₁₄
• Molecular Weight: 847.90 g/mol
• Exact Mass: 847.37790549 g/mol
• Topological Polar Surface Area (TPSA): 191.00 Ų
• XlogP: 3.80

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	99.62%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.28%	96.09%
CHEMBL2581	P07339	Cathepsin D	96.31%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.70%	86.33%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	93.53%	89.44%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.76%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.99%	91.11%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	91.91%	94.62%
CHEMBL340	P08684	Cytochrome P450 3A4	91.77%	91.19%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	91.15%	95.50%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	89.75%	95.17%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	89.46%	82.69%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.43%	99.17%
CHEMBL5028	O14672	ADAM10	88.97%	97.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.42%	95.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.64%	96.00%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	87.53%	94.08%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	86.28%	96.47%
CHEMBL2535	P11166	Glucose transporter	84.50%	98.75%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	82.74%	98.75%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	82.52%	96.67%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	82.20%	93.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.15%	99.23%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	81.70%	89.67%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.41%	89.00%

Plants that contains it

• Picrasma quassioides
• Taxus cuspidata

Cross-Links

• PubChem: 75013131
• LOTUS: LTS0116166
• wikiData: Q105202460