[(1R,3R,4R,5R,7S,10R,11R,12R,14S)-4,11,12-triacetyloxy-1-hydroxy-10,14,17-trimethyl-6-methylidene-16-oxatetracyclo[11.3.1.03,14.05,10]heptadec-13(17)-en-7-yl] (3R)-3-(dimethylamino)-3-phenylpropanoate

Details

• Internal ID: 99d37ce1-4bb9-4311-8318-4edab4a459ad
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives
• IUPAC Name: [(1R,3R,4R,5R,7S,10R,11R,12R,14S)-4,11,12-triacetyloxy-1-hydroxy-10,14,17-trimethyl-6-methylidene-16-oxatetracyclo[11.3.1.03,14.05,10]heptadec-13(17)-en-7-yl] (3R)-3-(dimethylamino)-3-phenylpropanoate
• SMILES (Canonical): CC1=C2C(C(C3(CCC(C(=C)C3C(C4C2(COC1(C4)O)C)OC(=O)C)OC(=O)CC(C5=CC=CC=C5)N(C)C)C)OC(=O)C)OC(=O)C
• SMILES (Isomeric): CC1=C2[C@H]([C@@H]([C@@]3(CC[C@@H](C(=C)[C@H]3[C@@H]([C@H]4[C@@]2(CO[C@@]1(C4)O)C)OC(=O)C)OC(=O)C[C@H](C5=CC=CC=C5)N(C)C)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C37H49NO10/c1-20-28(48-29(42)17-27(38(8)9)25-13-11-10-12-14-25)15-16-35(6)30(20)32(45-22(3)39)26-18-37(43)21(2)31(36(26,7)19-44-37)33(46-23(4)40)34(35)47-24(5)41/h10-14,26-28,30,32-34,43H,1,15-19H2,2-9H3/t26-,27+,28-,30-,32+,33+,34-,35+,36-,37+/m0/s1
• InChI Key: GQESCWOGMSFPPK-CFGDUKOBSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₇H₄₉NO₁₀
• Molecular Weight: 667.80 g/mol
• Exact Mass: 667.33564676 g/mol
• Topological Polar Surface Area (TPSA): 138.00 Ų
• XlogP: 2.50

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	98.88%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.32%	96.09%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	96.61%	94.62%
CHEMBL2581	P07339	Cathepsin D	94.53%	98.95%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	92.28%	95.50%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.17%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.83%	86.33%
CHEMBL340	P08684	Cytochrome P450 3A4	91.42%	91.19%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.33%	95.56%
CHEMBL204	P00734	Thrombin	89.51%	96.01%
CHEMBL5028	O14672	ADAM10	89.42%	97.50%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.47%	97.25%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	87.81%	96.47%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	86.38%	94.08%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.08%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.04%	94.45%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	83.90%	93.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.12%	97.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.52%	99.17%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	81.86%	96.67%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.10%	99.23%

Plants that contains it

• Taxus cuspidata

Cross-Links

• PubChem: 11763786
• LOTUS: LTS0236868
• wikiData: Q105015336