[(1R,2R,3R,5S,8R,9R,10R)-2-acetyloxy-9-benzoyloxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-[(E)-3-phenylprop-2-enoyl]oxy-10-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate

Details

• Internal ID: 0faa2a4d-d5a4-455f-96fd-ba96f2ecb351
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Taxanes and derivatives
• IUPAC Name: [(1R,2R,3R,5S,8R,9R,10R)-2-acetyloxy-9-benzoyloxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-[(E)-3-phenylprop-2-enoyl]oxy-10-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate
• SMILES (Canonical): CC1=C2C(C(C3(CCC(C(=C)C3C(C(C2(C)C)CC1=O)OC(=O)C)OC(=O)C=CC4=CC=CC=C4)C)OC(=O)C5=CC=CC=C5)OC(=O)C6=CC=CC=C6
• SMILES (Isomeric): CC1=C2[C@H]([C@@H]([C@@]3(CC[C@@H](C(=C)[C@H]3[C@@H]([C@@H](C2(C)C)CC1=O)OC(=O)C)OC(=O)/C=C/C4=CC=CC=C4)C)OC(=O)C5=CC=CC=C5)OC(=O)C6=CC=CC=C6
• InChI: InChI=1S/C45H46O9/c1-27-34(47)26-33-39(51-29(3)46)38-28(2)35(52-36(48)23-22-30-16-10-7-11-17-30)24-25-45(38,6)41(54-43(50)32-20-14-9-15-21-32)40(37(27)44(33,4)5)53-42(49)31-18-12-8-13-19-31/h7-23,33,35,38-41H,2,24-26H2,1,3-6H3/b23-22+/t33-,35-,38-,39+,40+,41-,45+/m0/s1
• InChI Key: KURXDGPSTHUACW-OLZAGMJFSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₅H₄₆O₉
• Molecular Weight: 730.80 g/mol
• Exact Mass: 730.31418304 g/mol
• Topological Polar Surface Area (TPSA): 122.00 Ų
• XlogP: 7.80

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	99.11%	90.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	98.04%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.79%	95.56%
CHEMBL3192	Q9BY41	Histone deacetylase 8	93.80%	93.99%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.68%	91.11%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	91.36%	99.23%
CHEMBL5028	O14672	ADAM10	90.76%	97.50%
CHEMBL3524	P56524	Histone deacetylase 4	90.47%	92.97%
CHEMBL2581	P07339	Cathepsin D	89.95%	98.95%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	89.58%	93.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	88.88%	95.50%
CHEMBL1951	P21397	Monoamine oxidase A	87.82%	91.49%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	87.13%	83.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.07%	96.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.63%	96.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.19%	89.00%
CHEMBL340	P08684	Cytochrome P450 3A4	83.11%	91.19%
CHEMBL4040	P28482	MAP kinase ERK2	82.71%	83.82%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	82.00%	81.11%
CHEMBL1937	Q92769	Histone deacetylase 2	81.85%	94.75%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	81.45%	93.03%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.45%	100.00%
CHEMBL1868	P17948	Vascular endothelial growth factor receptor 1	80.82%	96.47%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.78%	95.89%
CHEMBL321	P14780	Matrix metalloproteinase 9	80.68%	92.12%
CHEMBL4302	P08183	P-glycoprotein 1	80.58%	92.98%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	80.56%	97.33%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	80.35%	94.62%

Plants that contains it

• Taxus cuspidata

Cross-Links

• PubChem: 10747517
• LOTUS: LTS0261936
• wikiData: Q105146325