Menoxymycin B

Details

• Internal ID: aea16b2d-0c23-4dd2-bf7c-66ee9cfb8ae1
• Taxonomy: Phenylpropanoids and polyketides > Isochromanequinones > Benzoisochromanequinones
• IUPAC Name: methyl 2-[(1R,3R,4R)-8-[(2R,4R,5S,6R)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-4,9-dihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate
• SMILES (Canonical): CC1C(C(CC(O1)C2=C(C3=C(C=C2)C(=O)C4=C(C3=O)C(OC(C4O)CC(=O)OC)C)O)N(C)C)O
• SMILES (Isomeric): C[C@@H]1[C@H]([C@@H](C[C@@H](O1)C2=C(C3=C(C=C2)C(=O)C4=C(C3=O)[C@H](O[C@@H]([C@@H]4O)CC(=O)OC)C)O)N(C)C)O
• InChI: InChI=1S/C25H31NO9/c1-10-18-20(24(31)16(34-10)9-17(27)33-5)23(30)13-7-6-12(22(29)19(13)25(18)32)15-8-14(26(3)4)21(28)11(2)35-15/h6-7,10-11,14-16,21,24,28-29,31H,8-9H2,1-5H3/t10-,11-,14-,15-,16-,21-,24+/m1/s1
• InChI Key: YPUKEVIVDLXYHG-VUHJHAOPSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₃₁NO₉
• Molecular Weight: 489.50 g/mol
• Exact Mass: 489.19988157 g/mol
• Topological Polar Surface Area (TPSA): 143.00 Ų
• XlogP: 0.30

Synonyms

• methyl 2-[(1R,3R,4R)-8-[(2R,4R,5S,6R)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-4,9-dihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate

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
CHEMBL2581	P07339	Cathepsin D	96.47%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.12%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.63%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.53%	89.00%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	91.82%	95.64%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	90.79%	94.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.25%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.19%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.44%	95.89%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.84%	99.23%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	87.65%	93.03%
CHEMBL3401	O75469	Pregnane X receptor	86.60%	94.73%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.03%	90.71%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.76%	100.00%
CHEMBL3038469	P24941	CDK2/Cyclin A	82.62%	91.38%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.61%	99.17%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	82.38%	97.50%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	81.64%	91.24%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	80.96%	96.67%
CHEMBL226	P30542	Adenosine A1 receptor	80.58%	95.93%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	80.52%	95.83%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10028486
• LOTUS: LTS0128986
• wikiData: Q104938086