Kerriamycin B

Details

• Internal ID: 5ec21429-a7ec-4a97-a8db-999cff952afb
• Taxonomy: Benzenoids > Anthracenes > Anthraquinones > Anthraquinone glycosides
• IUPAC Name: 9-[4-[5-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]-3,4a,8-trihydroxy-12b-(5-hydroxy-6-methyloxan-2-yl)oxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
• SMILES (Canonical): CC1C(CCC(O1)OC23C(=O)CC(CC2(C=CC4=C3C(=O)C5=C(C4=O)C(=C(C=C5)C6CC(C(C(O6)C)O)OC7CCC(C(O7)C)OC8CC(C(C(O8)C)O)O)O)O)(C)O)O
• SMILES (Isomeric): CC1C(CCC(O1)OC23C(=O)CC(CC2(C=CC4=C3C(=O)C5=C(C4=O)C(=C(C=C5)C6CC(C(C(O6)C)O)OC7CCC(C(O7)C)OC8CC(C(C(O8)C)O)O)O)O)(C)O)O
• InChI: InChI=1S/C43H56O17/c1-18-25(44)8-10-32(55-18)60-43-30(46)16-41(5,52)17-42(43,53)13-12-24-35(43)40(51)23-7-6-22(38(49)34(23)39(24)50)28-15-29(37(48)21(4)54-28)59-31-11-9-27(19(2)56-31)58-33-14-26(45)36(47)20(3)57-33/h6-7,12-13,18-21,25-29,31-33,36-37,44-45,47-49,52-53H,8-11,14-17H2,1-5H3
• InChI Key: FJSYXNOFZQFOAN-UHFFFAOYSA-N
• Popularity: 14 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₃H₅₆O₁₇
• Molecular Weight: 844.90 g/mol
• Exact Mass: 844.35175031 g/mol
• Topological Polar Surface Area (TPSA): 257.00 Ų
• XlogP: 0.40

Synonyms

• Antibiotic A 32Y2
• Urdamycin A; Kerriamycin B
• CHEMBL1995763
• SCHEMBL31372057
• DTXSID00913262
• NSC606397
• BS-1517
• NSC-372208
• NSC-606397
• NCI60_003450
• NCI60_004661
• 1,5-Anhydro-2,6-dideoxy-3-O-{5-[(2,6-dideoxyhexopyranosyl)oxy]-6-methyloxan-2-yl}-1-{3,4a,8-trihydroxy-12b-[(5-hydroxy-6-methyloxan-2-yl)oxy]-3-methyl-1,7,12-trioxo-1,2,3,4,4a,7,12,12b-octahydrotetraphen-9-yl}hexitol

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	99.26%	91.11%
CHEMBL2581	P07339	Cathepsin D	96.75%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	96.25%	89.00%
CHEMBL226	P30542	Adenosine A1 receptor	96.08%	95.93%
CHEMBL1951	P21397	Monoamine oxidase A	94.23%	91.49%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	94.06%	96.38%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.99%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	93.27%	99.23%
CHEMBL1994	P08235	Mineralocorticoid receptor	93.19%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	92.98%	95.89%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.35%	85.14%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	91.09%	96.77%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.76%	95.56%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	88.73%	96.21%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	88.61%	97.33%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.28%	86.33%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	86.58%	96.67%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.95%	94.00%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	85.74%	93.04%
CHEMBL5311	P37023	Serine/threonine-protein kinase receptor R3	84.57%	82.67%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	84.13%	93.10%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.64%	96.09%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.01%	97.14%
CHEMBL284	P27487	Dipeptidyl peptidase IV	82.36%	95.69%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	81.90%	96.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.03%	92.94%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.62%	97.25%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.36%	90.71%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.30%	96.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 340932
• LOTUS: LTS0217064
• wikiData: Q104996323