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

Details

• Internal ID: cf83ab47-a9f0-40d0-8533-ac5dbd26905b
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Taxanes and derivatives
• IUPAC Name: [15-(3-acetamido-2-hydroxy-3-phenylpropanoyl)oxy-4,12-diacetyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
• SMILES (Canonical): CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C(C(C5=CC=CC=C5)NC(=O)C)O)O)OC(=O)C6=CC=CC=C6)(CO4)OC(=O)C)O)C)OC(=O)C
• SMILES (Isomeric): CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C(C(C5=CC=CC=C5)NC(=O)C)O)O)OC(=O)C6=CC=CC=C6)(CO4)OC(=O)C)O)C)OC(=O)C
• InChI: InChI=1S/C42H49NO14/c1-21-27(55-38(51)32(48)31(43-22(2)44)25-14-10-8-11-15-25)19-42(52)36(56-37(50)26-16-12-9-13-17-26)34-40(7,28(47)18-29-41(34,20-53-29)57-24(4)46)35(49)33(54-23(3)45)30(21)39(42,5)6/h8-17,27-29,31-34,36,47-48,52H,18-20H2,1-7H3,(H,43,44)
• InChI Key: NANZRVGWMMGVIQ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₂H₄₉NO₁₄
• Molecular Weight: 791.80 g/mol
• Exact Mass: 791.31530524 g/mol
• Topological Polar Surface Area (TPSA): 221.00 Ų
• XlogP: 0.80

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	99.81%	90.17%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.92%	85.14%
CHEMBL2581	P07339	Cathepsin D	98.70%	98.95%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	97.97%	87.67%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.45%	91.11%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	96.33%	81.11%
CHEMBL1951	P21397	Monoamine oxidase A	95.50%	91.49%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	94.00%	95.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.88%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.76%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.50%	95.56%
CHEMBL5028	O14672	ADAM10	90.89%	97.50%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.68%	99.23%
CHEMBL2535	P11166	Glucose transporter	90.08%	98.75%
CHEMBL340	P08684	Cytochrome P450 3A4	89.94%	91.19%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	89.50%	83.00%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	89.18%	94.62%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.88%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.78%	97.09%
CHEMBL4267	P37173	TGF-beta receptor type II	88.61%	88.18%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.59%	89.00%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	87.43%	89.44%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	87.21%	96.47%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	85.97%	94.08%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.43%	96.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.50%	97.14%
CHEMBL2996	Q05655	Protein kinase C delta	83.69%	97.79%
CHEMBL4302	P08183	P-glycoprotein 1	83.19%	92.98%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.82%	99.17%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	81.94%	92.67%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	81.00%	98.75%
CHEMBL5284	Q96RR4	CaM-kinase kinase beta	80.81%	89.23%
CHEMBL4208	P20618	Proteasome component C5	80.29%	90.00%

Plants that contains it

• Taxus canadensis

Cross-Links

• PubChem: 22085002
• LOTUS: LTS0088062
• wikiData: Q105176427