dentigerumycin D

Details

• Internal ID: bfc0d11a-e22a-47e2-8607-3b51d01b9ff3
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Leucine and derivatives
• IUPAC Name: (3S)-2-[(3R)-2-[2-[[(3R)-2-[(2S,3S)-2-[[(2S)-2-[(2R,5S,6R)-5,6-diethyl-2-hydroxyoxan-2-yl]-2-hydroxypropanoyl]amino]-3-hydroxy-4-methylpentanoyl]diazinane-3-carbonyl]-hydroxyamino]acetyl]diazinane-3-carbonyl]diazinane-3-carboxamide
• SMILES (Canonical): CCC1CCC(OC1CC)(C(C)(C(=O)NC(C(C(C)C)O)C(=O)N2C(CCCN2)C(=O)N(CC(=O)N3C(CCCN3)C(=O)N4C(CCCN4)C(=O)N)O)O)O
• SMILES (Isomeric): CC[C@H]1CC[C@@](O[C@@H]1CC)([C@@](C)(C(=O)N[C@@H]([C@H](C(C)C)O)C(=O)N2[C@H](CCCN2)C(=O)N(CC(=O)N3[C@H](CCCN3)C(=O)N4[C@@H](CCCN4)C(=O)N)O)O)O
• InChI: InChI=1S/C35H61N9O11/c1-6-21-14-15-35(53,55-25(21)7-2)34(5,52)33(51)40-27(28(46)20(3)4)32(50)44-23(12-9-18-39-44)30(48)41(54)19-26(45)42-24(13-10-16-37-42)31(49)43-22(29(36)47)11-8-17-38-43/h20-25,27-28,37-39,46,52-54H,6-19H2,1-5H3,(H2,36,47)(H,40,51)/t21-,22-,23+,24+,25+,27-,28-,34+,35+/m0/s1
• InChI Key: NIDPMOKUGHZFRK-TXQHLCBRSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₆₁N₉O₁₁
• Molecular Weight: 783.90 g/mol
• Exact Mass: 783.44905380 g/mol
• Topological Polar Surface Area (TPSA): 280.00 Ų
• XlogP: -0.40

Synonyms

• (3S)-2-[(3R)-2-[2-[[(3R)-2-[(2S,3S)-2-[[(2S)-2-[(2R,5S,6R)-5,6-diethyl-2-hydroxyoxan-2-yl]-2-hydroxypropanoyl]amino]-3-hydroxy-4-methylpentanoyl]diazinane-3-carbonyl]-hydroxyamino]acetyl]diazinane-3-carbonyl]diazinane-3-carboxamide
• (3S)-2-((3R)-2-(2-(((3R)-2-((2S,3S)-2-(((2S)-2-((2R,5S,6R)-5,6-diethyl-2-hydroxyoxan-2-yl)-2-hydroxypropanoyl)amino)-3-hydroxy-4-methylpentanoyl)diazinane-3-carbonyl)-hydroxyamino)acetyl)diazinane-3-carbonyl)diazinane-3-carboxamide
• (3S)-2-((3R)-2-(2-(1-((3R)-2-((2S,3S)-2-(((2R)-2-((2R,5S,6R)-5,6-diethyl-2-hydroxyoxan-2-yl)-1,2-dihydroxypropylidene)amino)-3-hydroxy-4-methylpentanoyl)-1,2-diazinan-3-yl)-N-hydroxyformamido)acetyl)-1,2-diazinane-3-carbonyl)-1,2-diazinane-3-carboximidate
• (3S)-2-[(3R)-2-(2-{1-[(3R)-2-[(2S,3S)-2-{[(2R)-2-[(2R,5S,6R)-5,6-diethyl-2-hydroxyoxan-2-yl]-1,2-dihydroxypropylidene]amino}-3-hydroxy-4-methylpentanoyl]-1,2-diazinan-3-yl]-N-hydroxyformamido}acetyl)-1,2-diazinane-3-carbonyl]-1,2-diazinane-3-carboximidate
• RefChem:131879
• CHEBI:216418

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.37%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	99.32%	97.25%
CHEMBL218	P21554	Cannabinoid CB1 receptor	98.43%	96.61%
CHEMBL3137262	O60341	LSD1/CoREST complex	98.15%	97.09%
CHEMBL2581	P07339	Cathepsin D	98.14%	98.95%
CHEMBL204	P00734	Thrombin	97.70%	96.01%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	95.73%	97.47%
CHEMBL3837	P07711	Cathepsin L	95.69%	96.61%
CHEMBL3359	P21462	Formyl peptide receptor 1	94.49%	93.56%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	94.40%	96.21%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	94.35%	92.88%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	94.27%	91.03%
CHEMBL5608	Q16288	NT-3 growth factor receptor	94.13%	95.89%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	93.98%	95.71%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	93.66%	96.47%
CHEMBL4227	P25090	Lipoxin A4 receptor	92.42%	100.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.36%	85.14%
CHEMBL255	P29275	Adenosine A2b receptor	91.87%	98.59%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	91.81%	96.77%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	91.49%	95.58%
CHEMBL233	P35372	Mu opioid receptor	91.25%	97.93%
CHEMBL2514	O95665	Neurotensin receptor 2	91.09%	100.00%
CHEMBL226	P30542	Adenosine A1 receptor	90.33%	95.93%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	90.31%	98.33%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	90.16%	97.50%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	90.07%	89.34%
CHEMBL2095194	P08709	Coagulation factor VII/tissue factor	89.27%	99.17%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	88.49%	95.00%
CHEMBL2179	P04062	Beta-glucocerebrosidase	88.23%	85.31%
CHEMBL213	P08588	Beta-1 adrenergic receptor	88.08%	95.56%
CHEMBL2413	P32246	C-C chemokine receptor type 1	88.04%	89.50%
CHEMBL4979	P13866	Sodium/glucose cotransporter 1	87.53%	98.24%
CHEMBL4581	P52732	Kinesin-like protein 1	87.39%	93.18%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	87.36%	91.07%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	86.97%	95.36%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.96%	94.45%
CHEMBL236	P41143	Delta opioid receptor	86.81%	99.35%
CHEMBL5103	Q969S8	Histone deacetylase 10	86.67%	90.08%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	86.10%	98.75%
CHEMBL4816	Q9Y243	Serine/threonine-protein kinase AKT3	86.09%	96.28%
CHEMBL3437	Q16853	Amine oxidase, copper containing	86.00%	94.00%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	85.88%	95.71%
CHEMBL2094135	Q96BI3	Gamma-secretase	85.83%	98.05%
CHEMBL3784	Q09472	Histone acetyltransferase p300	85.70%	93.33%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	85.68%	97.14%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	85.20%	96.38%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.88%	89.00%
CHEMBL3384	Q16512	Protein kinase N1	84.77%	80.71%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.48%	91.11%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	84.29%	96.37%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	83.72%	93.04%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	83.65%	97.64%
CHEMBL222	P23975	Norepinephrine transporter	83.17%	96.06%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.03%	95.50%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	82.97%	93.00%
CHEMBL3012	Q13946	Phosphodiesterase 7A	82.68%	99.29%
CHEMBL3691	Q13822	Autotaxin	82.62%	96.39%
CHEMBL5028	O14672	ADAM10	82.20%	97.50%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	82.19%	92.68%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	82.18%	100.00%
CHEMBL4015	P41597	C-C chemokine receptor type 2	81.48%	98.57%
CHEMBL1944495	P28065	Proteasome subunit beta type-9	81.10%	97.50%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.99%	94.33%
CHEMBL4296	Q15858	Sodium channel protein type IX alpha subunit	80.64%	96.11%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	80.55%	97.29%
CHEMBL1075162	Q13304	Uracil nucleotide/cysteinyl leukotriene receptor	80.38%	80.33%
CHEMBL4073	P09237	Matrix metalloproteinase 7	80.09%	97.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139591056
• LOTUS: LTS0076055
• wikiData: Q105179758