barminomycin II

Details

• Internal ID: d5956add-5b56-4999-89f3-abbd3bb1787a
• Taxonomy: Phenylpropanoids and polyketides > Anthracyclines
• IUPAC Name: 9-acetyl-4,6,9,11-tetrahydroxy-7-[[5-hydroxy-2-(2-hydroxypropyl)-4,10-dimethyl-4,5,6,6a,7,8,10,10a-octahydropyrano[3,4-d][1,3,6]dioxazocin-8-yl]oxy]-8,10-dihydro-7H-tetracene-5,12-dione
• InChI: InChI=1S/C33H39NO13/c1-12(35)8-21-45-14(3)32(42)34-18-9-22(44-13(2)31(18)47-21)46-20-11-33(43,15(4)36)10-17-24(20)30(41)26-25(28(17)39)27(38)16-6-5-7-19(37)23(16)29(26)40/h5-7,12-14,18,20-22,31-32,34-35,37,39,41-43H,8-11H2,1-4H3
• InChI Key: AEGZAZQDUFJYDZ-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₃H₃₉NO₁₃
• Molecular Weight: 657.70 g/mol
• Exact Mass: 657.24214030 g/mol
• Topological Polar Surface Area (TPSA): 222.00 Ų
• XlogP: 2.40

Synonyms

• 108089-33-4
• 9-acetyl-4,6,9,11-tetrahydroxy-7-[[5-hydroxy-2-(2-hydroxypropyl)-4,10-dimethyl-4,5,6,6a,7,8,10,10a-octahydropyrano[3,4-d][1,3,6]dioxazocin-8-yl]oxy]-8,10-dihydro-7H-tetracene-5,12-dione
• 9-acetyl-4,6,9,11-tetrahydroxy-7-((5-hydroxy-2-(2-hydroxypropyl)-4,10-dimethyl-4,5,6,6a,7,8,10,10a-octahydropyrano(3,4-d)(1,3,6)dioxazocin-8-yl)oxy)-8,10-dihydro-7H-tetracene-5,12-dione
• RefChem:116571
• 8-Acetyl-7,8,9,10-tetrahydro-1,6,8,11-tetrahydroxy-10-((octahydro-5-hydroxy-2-(2-hydroxypropyl)-4,10-dimethylpyrano(3,4-d)-1,3,6-dioxazocin-8-yl)oxy)-5,12-naphthacenedione
• orb3024210
• DTXSID50910620
• HY-N15047
• TN10711
• 5,12-Naphthacenedione, 8-acetyl-7,8,9,10-tetrahydro-1,6,8,11-tetrahydroxy-10-((octahydro-5-hydroxy-2-(2-hydroxypropyl)-4,10-dimethylpyrano(3,4-d)-1,3,6-dioxazocin-8-yl)oxy)-
• 8-Acetyl-1,6,8,11-tetrahydroxy-10-{[5-hydroxy-2-(2-hydroxypropyl)-4,10-dimethyloctahydro-2H-pyrano[3,4-d][1,3,6]dioxazocin-8-yl]oxy}-7,8,9,10-tetrahydrotetracene-5,12-dione

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	99.68%	91.11%
CHEMBL2581	P07339	Cathepsin D	99.01%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	98.32%	89.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.55%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	96.35%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.75%	94.45%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	94.55%	92.88%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	94.19%	96.38%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.71%	85.14%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	93.53%	99.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.53%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.63%	86.33%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	91.05%	96.95%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	90.22%	99.15%
CHEMBL3401	O75469	Pregnane X receptor	88.30%	94.73%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	87.93%	83.10%
CHEMBL2996	Q05655	Protein kinase C delta	87.55%	97.79%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.88%	95.89%
CHEMBL340	P08684	Cytochrome P450 3A4	86.72%	91.19%
CHEMBL226	P30542	Adenosine A1 receptor	86.57%	95.93%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.55%	94.00%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	83.99%	85.30%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.63%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.63%	93.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.50%	97.25%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	82.48%	98.75%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.70%	95.50%
CHEMBL4208	P20618	Proteasome component C5	80.65%	90.00%
CHEMBL284	P27487	Dipeptidyl peptidase IV	80.59%	95.69%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	80.40%	96.67%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 130036
• LOTUS: LTS0019097
• wikiData: Q82880537