[(1R,2R,3S,4R,5R,6S,8S,10R,11R,12R,15S)-3,4,11-triacetyloxy-6-(acetyloxymethyl)-2-hydroxy-1,15-dimethyl-9-methylidene-14-oxo-8-[(E)-3-phenylprop-2-enoyl]oxy-16-oxatetracyclo[10.5.0.02,15.05,10]heptadecan-5-yl]methyl benzoate

Details

• Internal ID: 3d5b8df9-61a7-46d3-86a5-5abe4c813117
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Hexacarboxylic acids and derivatives
• IUPAC Name: [(1R,2R,3S,4R,5R,6S,8S,10R,11R,12R,15S)-3,4,11-triacetyloxy-6-(acetyloxymethyl)-2-hydroxy-1,15-dimethyl-9-methylidene-14-oxo-8-[(E)-3-phenylprop-2-enoyl]oxy-16-oxatetracyclo[10.5.0.02,15.05,10]heptadecan-5-yl]methyl benzoate
• SMILES (Canonical): CC(=O)OCC1CC(C(=C)C2C1(C(C(C3(C4(COC3(C(=O)CC4C2OC(=O)C)C)C)O)OC(=O)C)OC(=O)C)COC(=O)C5=CC=CC=C5)OC(=O)C=CC6=CC=CC=C6
• SMILES (Isomeric): CC(=O)OC[C@H]1C[C@@H](C(=C)[C@@H]2[C@@]1([C@H]([C@@H]([C@@]3([C@]4(CO[C@@]3(C(=O)C[C@H]4[C@H]2OC(=O)C)C)C)O)OC(=O)C)OC(=O)C)COC(=O)C5=CC=CC=C5)OC(=O)/C=C/C6=CC=CC=C6
• InChI: InChI=1S/C45H50O15/c1-25-34(60-36(51)19-18-30-14-10-8-11-15-30)20-32(22-54-26(2)46)44(24-55-41(52)31-16-12-9-13-17-31)37(25)38(57-27(3)47)33-21-35(50)43(7)45(53,42(33,6)23-56-43)40(59-29(5)49)39(44)58-28(4)48/h8-19,32-34,37-40,53H,1,20-24H2,2-7H3/b19-18+/t32-,33+,34+,37+,38-,39+,40+,42+,43-,44-,45+/m1/s1
• InChI Key: CTBHVVWTNUDQQI-POPSNBQZSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₅H₅₀O₁₅
• Molecular Weight: 830.90 g/mol
• Exact Mass: 830.31497088 g/mol
• Topological Polar Surface Area (TPSA): 204.00 Ų
• XlogP: 3.70

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	98.57%	90.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.30%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	96.99%	86.33%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	94.85%	89.34%
CHEMBL1951	P21397	Monoamine oxidase A	94.42%	91.49%
CHEMBL2996	Q05655	Protein kinase C delta	94.16%	97.79%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.70%	85.14%
CHEMBL2581	P07339	Cathepsin D	92.32%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	91.82%	99.23%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	91.81%	95.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.24%	95.56%
CHEMBL5028	O14672	ADAM10	89.93%	97.50%
CHEMBL3192	Q9BY41	Histone deacetylase 8	89.71%	93.99%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	88.36%	96.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.93%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.25%	97.09%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.96%	96.95%
CHEMBL4208	P20618	Proteasome component C5	83.13%	90.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.56%	99.17%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	81.75%	83.00%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	81.40%	81.11%
CHEMBL226	P30542	Adenosine A1 receptor	81.09%	95.93%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.29%	91.07%

Plants that contains it

• Taxus baccata

Cross-Links

• PubChem: 163185144
• LOTUS: LTS0079863
• wikiData: Q104969694