[(1S,2S,3S,5S,8R,9R,10S,11S,13R,16S)-5,16-diacetyloxy-2,9-dibenzoyloxy-11-hydroxy-3-(2-hydroxypropan-2-yl)-6,10-dimethyl-14-oxatetracyclo[8.6.0.03,7.013,16]hexadec-6-en-8-yl] benzoate

Details

• Internal ID: 21f48367-8e96-49a3-b2fa-389e99a593ee
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Taxanes and derivatives
• IUPAC Name: [(1S,2S,3S,5S,8R,9R,10S,11S,13R,16S)-5,16-diacetyloxy-2,9-dibenzoyloxy-11-hydroxy-3-(2-hydroxypropan-2-yl)-6,10-dimethyl-14-oxatetracyclo[8.6.0.03,7.013,16]hexadec-6-en-8-yl] benzoate
• SMILES (Canonical): CC1=C2C(C(C3(C(CC4C(C3C(C2(CC1OC(=O)C)C(C)(C)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)O)C)OC(=O)C6=CC=CC=C6)OC(=O)C7=CC=CC=C7
• SMILES (Isomeric): CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H]4[C@]([C@@H]3[C@@H]([C@@]2(C[C@@H]1OC(=O)C)C(C)(C)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)O)C)OC(=O)C6=CC=CC=C6)OC(=O)C7=CC=CC=C7
• InChI: InChI=1S/C45H48O13/c1-25-31(54-26(2)46)23-44(42(4,5)52)34(25)35(55-39(49)28-16-10-7-11-17-28)37(56-40(50)29-18-12-8-13-19-29)43(6)32(48)22-33-45(24-53-33,58-27(3)47)36(43)38(44)57-41(51)30-20-14-9-15-21-30/h7-21,31-33,35-38,48,52H,22-24H2,1-6H3/t31-,32-,33+,35+,36+,37-,38-,43+,44-,45-/m0/s1
• InChI Key: CBRGTGXXUAXRGP-BSJNIYAHSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₄₅H₄₈O₁₃
• Molecular Weight: 796.90 g/mol
• Exact Mass: 796.30949158 g/mol
• Topological Polar Surface Area (TPSA): 181.00 Ų
• XlogP: 4.70

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
CHEMBL1951	P21397	Monoamine oxidase A	98.69%	91.49%
CHEMBL2581	P07339	Cathepsin D	97.31%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	97.28%	86.33%
CHEMBL221	P23219	Cyclooxygenase-1	96.53%	90.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.10%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.33%	96.09%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	94.00%	94.62%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	92.62%	87.67%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	90.96%	81.11%
CHEMBL5028	O14672	ADAM10	88.35%	97.50%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	88.02%	89.44%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	87.93%	83.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.74%	89.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	87.27%	95.50%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	86.63%	94.08%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.55%	99.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.15%	95.56%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.06%	97.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.02%	97.09%
CHEMBL3401	O75469	Pregnane X receptor	82.02%	94.73%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	80.77%	82.69%
CHEMBL340	P08684	Cytochrome P450 3A4	80.58%	91.19%
CHEMBL3524	P56524	Histone deacetylase 4	80.15%	92.97%

Plants that contains it

• Taxus brevifolia

Cross-Links

• PubChem: 163079040
• LOTUS: LTS0190703
• wikiData: Q104952690