Bryostatin 17

Details

• Internal ID: dea8a139-234e-451a-9ac5-5f9e20f559ea
• Taxonomy: Phenylpropanoids and polyketides > Macrolides and analogues
• IUPAC Name: [(1S,3S,5Z,7R,8E,13Z,15S,17R,21R,23R,25S)-1,21-dihydroxy-17-[(1R)-1-hydroxyethyl]-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacosa-8,11-dien-25-yl] 2,2-dimethylpropanoate
• SMILES (Canonical): CC(C1CC2CC(=CC(=O)OC)C=C(O2)C(C=CC3CC(=CC(=O)OC)CC(O3)CC4(C(C(CC(O4)CC(CC(=O)O1)O)OC(=O)C(C)(C)C)(C)C)O)(C)C)O
• SMILES (Isomeric): C[C@H]([C@H]1C[C@@H]2C/C(=C/C(=O)OC)/C=C(O2)C(/C=C/[C@H]3C/C(=C\C(=O)OC)/C[C@H](O3)C[C@]4(C([C@H](C[C@H](O4)C[C@H](CC(=O)O1)O)OC(=O)C(C)(C)C)(C)C)O)(C)C)O
• InChI: InChI=1S/C42H62O14/c1-24(43)32-21-29-14-26(18-36(46)51-10)16-33(53-29)40(5,6)12-11-28-13-25(17-35(45)50-9)15-31(52-28)23-42(49)41(7,8)34(55-38(48)39(2,3)4)22-30(56-42)19-27(44)20-37(47)54-32/h11-12,16-18,24,27-32,34,43-44,49H,13-15,19-23H2,1-10H3/b12-11+,25-17+,26-18-/t24-,27-,28+,29+,30-,31+,32-,34+,42+/m1/s1
• InChI Key: QMDQQCXRPALIRV-WFWQRCFSSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₂H₆₂O₁₄
• Molecular Weight: 790.90 g/mol
• Exact Mass: 790.41395665 g/mol
• Topological Polar Surface Area (TPSA): 194.00 Ų
• XlogP: 4.50

Synonyms

• delta 19,20-bryostatin 10
• CHEMBL452391
• BDBM50292350
• [(1S,3S,5Z,7R,8E,13Z,15S,17R,21R,23R,25S)-1,21-dihydroxy-17-[(1R)-1-hydroxyethyl]-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacosa-8,11-dien-25-yl] 2,2-dimethylpropanoate

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.01%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.39%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.66%	85.14%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.06%	97.25%
CHEMBL2996	Q05655	Protein kinase C delta	95.94%	97.79%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.65%	94.45%
CHEMBL2581	P07339	Cathepsin D	94.82%	98.95%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	93.52%	97.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.99%	86.33%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	92.25%	92.29%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.47%	89.00%
CHEMBL299	P17252	Protein kinase C alpha	90.84%	98.03%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	90.81%	91.07%
CHEMBL340	P08684	Cytochrome P450 3A4	90.63%	91.19%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.94%	95.56%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	88.89%	96.90%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.03%	97.09%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	87.42%	95.71%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.35%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.05%	95.89%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.81%	99.17%
CHEMBL4227	P25090	Lipoxin A4 receptor	85.17%	100.00%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	83.31%	89.34%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	83.22%	92.88%
CHEMBL2179	P04062	Beta-glucocerebrosidase	82.74%	85.31%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.25%	93.56%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	81.63%	92.86%
CHEMBL255	P29275	Adenosine A2b receptor	81.50%	98.59%
CHEMBL5028	O14672	ADAM10	81.37%	97.50%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	80.97%	96.77%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10533306
• LOTUS: LTS0081197
• wikiData: Q105223918