Saquayamycin B

Details

• Internal ID: c1e15143-5e84-47de-b209-2374b1ae3bd5
• Taxonomy: Phenylpropanoids and polyketides > Angucyclines
• IUPAC Name: 9-(5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl)-4a,8,12b-trihydroxy-3-methyl-3-[6-methyl-5-[(6-methyl-5-oxo-2H-pyran-2-yl)oxy]oxan-2-yl]oxy-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
• SMILES (Canonical): CC1C(CCC(O1)OC2(CC(=O)C3(C4=C(C=CC3(C2)O)C(=O)C5=C(C4=O)C=CC(=C5O)C6CC7C(C(O6)C)OC8C(O7)CC(=O)C(O8)C)O)C)OC9C=CC(=O)C(O9)C
• SMILES (Isomeric): CC1C(CCC(O1)OC2(CC(=O)C3(C4=C(C=CC3(C2)O)C(=O)C5=C(C4=O)C=CC(=C5O)C6CC7C(C(O6)C)OC8C(O7)CC(=O)C(O8)C)O)C)OC9C=CC(=O)C(O9)C
• InChI: InChI=1S/C43H48O16/c1-18-25(44)8-10-32(53-18)57-27-9-11-33(54-20(27)3)59-41(5)16-31(46)43(51)35-24(12-13-42(43,50)17-41)37(48)34-23(38(35)49)7-6-22(36(34)47)28-15-29-39(21(4)52-28)58-40-30(56-29)14-26(45)19(2)55-40/h6-8,10,12-13,18-21,27-30,32-33,39-40,47,50-51H,9,11,14-17H2,1-5H3
• InChI Key: WUQKUPKWGZHYBN-UHFFFAOYSA-N
• Popularity: 6 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₃H₄₈O₁₆
• Molecular Weight: 820.80 g/mol
• Exact Mass: 820.29423544 g/mol
• Topological Polar Surface Area (TPSA): 220.00 Ų
• XlogP: 1.40

Synonyms

• 99260-67-0
• 9-(5,14-Dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl)-4a,8,12b-trihydroxy-3-methyl-3-[6-methyl-5-[(6-methyl-5-oxo-2H-pyran-2-yl)oxy]oxan-2-yl]oxy-2,4-dihydrobenzo[a]anthracene-1,7,12-trione

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	99.23%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.91%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.88%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	94.78%	99.23%
CHEMBL5608	Q16288	NT-3 growth factor receptor	94.18%	95.89%
CHEMBL2996	Q05655	Protein kinase C delta	93.91%	97.79%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.38%	97.25%
CHEMBL1951	P21397	Monoamine oxidase A	93.37%	91.49%
CHEMBL226	P30542	Adenosine A1 receptor	93.17%	95.93%
CHEMBL1966	Q02127	Dihydroorotate dehydrogenase	93.08%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.46%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.34%	89.00%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	90.65%	97.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.31%	96.09%
CHEMBL1902	P62942	FK506-binding protein 1A	89.61%	97.05%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	88.77%	93.04%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.50%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.49%	85.14%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	88.21%	96.38%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	87.95%	96.67%
CHEMBL262	P49841	Glycogen synthase kinase-3 beta	87.50%	95.72%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.37%	94.45%
CHEMBL301	P24941	Cyclin-dependent kinase 2	87.25%	91.23%
CHEMBL241	Q14432	Phosphodiesterase 3A	86.33%	92.94%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.38%	94.00%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	83.95%	95.64%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	83.76%	96.77%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.23%	86.33%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	81.14%	85.11%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.57%	90.71%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	80.17%	82.38%
CHEMBL238	Q01959	Dopamine transporter	80.05%	95.88%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 127272
• LOTUS: LTS0063787
• wikiData: Q105313231