10-Deacetyl-7-epitaxol

Details

• Internal ID: f3a37839-016e-4d8b-a36a-e42c79cf3870
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Taxanes and derivatives
• IUPAC Name: [(1S,2S,4S,7R,9R,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9,12-trihydroxy-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)C6=CC=CC=C6)O)O)OC(=O)C7=CC=CC=C7)(CO4)OC(=O)C)O)C)O
• SMILES (Isomeric): CC1=C2[C@H](C(=O)[C@@]3([C@@H](C[C@@H]4[C@](C3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)[C@@H]([C@H](C5=CC=CC=C5)NC(=O)C6=CC=CC=C6)O)O)OC(=O)C7=CC=CC=C7)(CO4)OC(=O)C)O)C)O
• InChI: InChI=1S/C45H49NO13/c1-24-29(57-41(54)35(50)33(26-15-9-6-10-16-26)46-39(52)27-17-11-7-12-18-27)22-45(55)38(58-40(53)28-19-13-8-14-20-28)36-43(5,37(51)34(49)32(24)42(45,3)4)30(48)21-31-44(36,23-56-31)59-25(2)47/h6-20,29-31,33-36,38,48-50,55H,21-23H2,1-5H3,(H,46,52)/t29-,30+,31+,33-,34+,35+,36?,38-,43+,44-,45+/m0/s1
• InChI Key: TYLVGQKNNUHXIP-BLDYGQTMSA-N
• Popularity: 18 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₅H₄₉NO₁₃
• Molecular Weight: 811.90 g/mol
• Exact Mass: 811.32039062 g/mol
• Topological Polar Surface Area (TPSA): 215.00 Ų
• XlogP: 1.90

Synonyms

• MLS001097661
• CHEMBL1560237
• HMS2268E21
• NCGC00247430-01
• SMR000578100

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL1293277	O15118	Niemann-Pick C1 protein	251.2 nM; 25.1 nM	Potency; Potency	via Super-PRED; via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL221	P23219	Cyclooxygenase-1	99.78%	90.17%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	99.33%	85.14%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	98.53%	87.67%
CHEMBL2581	P07339	Cathepsin D	98.23%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.73%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.20%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	92.20%	91.49%
CHEMBL5028	O14672	ADAM10	91.34%	97.50%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.12%	94.45%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.45%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.34%	86.33%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	90.22%	96.47%
CHEMBL2535	P11166	Glucose transporter	89.71%	98.75%
CHEMBL340	P08684	Cytochrome P450 3A4	89.54%	91.19%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	89.22%	95.50%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	89.02%	94.62%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.60%	95.56%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	88.17%	97.14%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	87.82%	83.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.97%	89.00%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	85.56%	98.75%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.75%	96.00%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	82.85%	94.08%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	82.06%	89.44%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.87%	97.09%
CHEMBL4208	P20618	Proteasome component C5	81.23%	90.00%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	80.77%	100.00%

Plants that contains it

• Taxus baccata

Cross-Links

• PubChem: 24791029
• LOTUS: LTS0176036
• wikiData: Q105267403