Mathemycin B

Details

• Internal ID: 8c062ebb-e78b-403f-8b65-03dc08a85f35
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides
• IUPAC Name: 38-(4-amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy-40-(10-amino-4-methyldecan-2-yl)-19-[3,5-dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6,12,16,20,22,24,26,28,30,32,34,36-dodecahydroxy-5,11,13,15,17,21,27,33,39-nonamethyl-1-oxacyclotetraconta-9,13,17-trien-2-one
• SMILES (Canonical): CC1CCC(=O)OC(C(C(CC(CC(C(C(CC(CC(C(C(CC(CC(C(C(C(C=C(C(C(C=C(C(C(C=CCCC1O)C)O)C)C)O)C)OC2C(C(C(C(O2)CO)O)OC3C(C(C(C(O3)CO)O)O)O)O)O)C)O)O)O)C)O)O)O)C)O)O)OC4C(C(C(C(O4)C)O)N)O)C)C(C)CC(C)CCCCCCN
• SMILES (Isomeric): CC1CCC(=O)OC(C(C(CC(CC(C(C(CC(CC(C(C(CC(CC(C(C(C(C=C(C(C(C=C(C(C(C=CCCC1O)C)O)C)C)O)C)OC2C(C(C(C(O2)CO)O)OC3C(C(C(C(O3)CO)O)O)O)O)O)C)O)O)O)C)O)O)O)C)O)O)OC4C(C(C(C(O4)C)O)N)O)C)C(C)CC(C)CCCCCCN
• InChI: InChI=1S/C77H142N2O29/c1-36(19-15-13-14-18-24-78)25-42(7)73-46(11)57(103-75-69(98)62(79)66(95)47(12)102-75)33-50(84)32-55(89)44(9)53(87)29-48(82)28-52(86)43(8)54(88)30-49(83)31-56(90)45(10)65(94)58(104-77-72(101)74(68(97)60(35-81)106-77)108-76-71(100)70(99)67(96)59(34-80)105-76)27-41(6)64(93)40(5)26-39(4)63(92)38(3)20-16-17-21-51(85)37(2)22-23-61(91)107-73/h16,20,26-27,36-38,40,42-60,62-77,80-90,92-101H,13-15,17-19,21-25,28-35,78-79H2,1-12H3
• InChI Key: LNARHTBARTYDAD-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₇₇H₁₄₂N₂O₂₉
• Molecular Weight: 1559.90 g/mol
• Exact Mass: 1558.96982650 g/mol
• Topological Polar Surface Area (TPSA): 559.00 Ų
• XlogP: 0.00

Synonyms

There are no found synonyms.

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	99.75%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	97.28%	97.09%
CHEMBL2581	P07339	Cathepsin D	96.02%	98.95%
CHEMBL4581	P52732	Kinesin-like protein 1	95.50%	93.18%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.89%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.21%	95.56%
CHEMBL3714130	P46095	G-protein coupled receptor 6	93.92%	97.36%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	92.57%	96.47%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.82%	86.33%
CHEMBL3038469	P24941	CDK2/Cyclin A	90.74%	91.38%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	89.77%	85.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.89%	95.89%
CHEMBL3401	O75469	Pregnane X receptor	87.67%	94.73%
CHEMBL3359	P21462	Formyl peptide receptor 1	87.21%	93.56%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	86.63%	95.89%
CHEMBL1937	Q92769	Histone deacetylase 2	85.89%	94.75%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	85.60%	100.00%
CHEMBL2514	O95665	Neurotensin receptor 2	84.70%	100.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.38%	100.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.25%	90.71%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.99%	89.00%
CHEMBL5255	O00206	Toll-like receptor 4	83.52%	92.50%
CHEMBL4208	P20618	Proteasome component C5	82.70%	90.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.53%	94.45%
CHEMBL2996	Q05655	Protein kinase C delta	81.59%	97.79%
CHEMBL3492	P49721	Proteasome Macropain subunit	81.15%	90.24%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.52%	99.17%
CHEMBL3820	P35557	Hexokinase type IV	80.41%	91.96%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.26%	96.90%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	80.04%	97.23%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 73208754
• LOTUS: LTS0162156
• wikiData: Q75068886