dentigerumycin C
| Internal ID | 2e0a5b75-382c-451e-ae15-ab1bc7c94b7a |
| 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-carboxylic acid |
| 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)O)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)O)O)O)O |
| InChI | InChI=1S/C35H60N8O12/c1-6-21-14-15-35(53,55-25(21)7-2)34(5,52)33(51)39-27(28(45)20(3)4)31(48)42-22(11-8-17-37-42)29(46)40(54)19-26(44)41-23(12-9-16-36-41)30(47)43-24(32(49)50)13-10-18-38-43/h20-25,27-28,36-38,45,52-54H,6-19H2,1-5H3,(H,39,51)(H,49,50)/t21-,22+,23+,24-,25+,27-,28-,34+,35+/m0/s1 |
| InChI Key | DOSYPZGSPJJCQT-SAJQWLTGSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C35H60N8O12 |
| Molecular Weight | 784.90 g/mol |
| Exact Mass | 784.43306938 g/mol |
| Topological Polar Surface Area (TPSA) | 274.00 Ų |
| XlogP | -2.00 |
| Atomic LogP (AlogP) | -1.67 |
| H-Bond Acceptor | 14 |
| H-Bond Donor | 9 |
| Rotatable Bonds | 13 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6785 | 67.85% |
| Caco-2 | - | 0.8544 | 85.44% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.5490 | 54.90% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8562 | 85.62% |
| OATP1B3 inhibitior | + | 0.9264 | 92.64% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.8148 | 81.48% |
| P-glycoprotein inhibitior | + | 0.7358 | 73.58% |
| P-glycoprotein substrate | + | 0.7329 | 73.29% |
| CYP3A4 substrate | + | 0.7038 | 70.38% |
| CYP2C9 substrate | - | 0.5951 | 59.51% |
| CYP2D6 substrate | - | 0.8653 | 86.53% |
| CYP3A4 inhibition | - | 0.6905 | 69.05% |
| CYP2C9 inhibition | - | 0.7873 | 78.73% |
| CYP2C19 inhibition | - | 0.7550 | 75.50% |
| CYP2D6 inhibition | - | 0.8716 | 87.16% |
| CYP1A2 inhibition | - | 0.8622 | 86.22% |
| CYP2C8 inhibition | + | 0.5893 | 58.93% |
| CYP inhibitory promiscuity | - | 0.9711 | 97.11% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7900 | 79.00% |
| Carcinogenicity (trinary) | Non-required | 0.4819 | 48.19% |
| Eye corrosion | - | 0.9812 | 98.12% |
| Eye irritation | - | 0.9070 | 90.70% |
| Skin irritation | - | 0.7662 | 76.62% |
| Skin corrosion | - | 0.9210 | 92.10% |
| Ames mutagenesis | - | 0.6270 | 62.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5550 | 55.50% |
| Micronuclear | + | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.5075 | 50.75% |
| skin sensitisation | - | 0.8349 | 83.49% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.7311 | 73.11% |
| Acute Oral Toxicity (c) | III | 0.5981 | 59.81% |
| Estrogen receptor binding | + | 0.8225 | 82.25% |
| Androgen receptor binding | + | 0.7084 | 70.84% |
| Thyroid receptor binding | + | 0.5190 | 51.90% |
| Glucocorticoid receptor binding | + | 0.6479 | 64.79% |
| Aromatase binding | + | 0.6053 | 60.53% |
| PPAR gamma | + | 0.6979 | 69.79% |
| Honey bee toxicity | - | 0.7292 | 72.92% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.6781 | 67.81% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.17% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.75% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.56% | 96.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 97.65% | 96.61% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.86% | 97.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 94.59% | 93.56% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 94.09% | 96.38% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 93.63% | 96.77% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 93.54% | 96.47% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 93.27% | 92.88% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 92.40% | 100.00% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 92.32% | 91.03% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 92.16% | 95.89% |
| CHEMBL204 | P00734 | Thrombin | 92.11% | 96.01% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 91.87% | 97.47% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 91.67% | 97.50% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 91.38% | 90.08% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.05% | 85.14% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 90.51% | 95.71% |
| CHEMBL3837 | P07711 | Cathepsin L | 90.34% | 96.61% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 90.17% | 85.31% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 89.67% | 96.31% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 89.46% | 98.75% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 89.01% | 100.00% |
| CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 88.94% | 97.86% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 88.90% | 98.33% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 88.68% | 95.71% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 88.06% | 95.36% |
| CHEMBL4073 | P09237 | Matrix metalloproteinase 7 | 87.67% | 97.56% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 87.39% | 93.00% |
| CHEMBL1944495 | P28065 | Proteasome subunit beta type-9 | 87.16% | 97.50% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 87.13% | 89.50% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 86.81% | 97.64% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.42% | 97.14% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 86.37% | 95.93% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 86.28% | 98.24% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.17% | 89.00% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 86.02% | 95.00% |
| CHEMBL5028 | O14672 | ADAM10 | 85.88% | 97.50% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 85.71% | 93.04% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 85.40% | 98.59% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 85.27% | 94.50% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 84.83% | 98.10% |
| CHEMBL4072 | P07858 | Cathepsin B | 84.56% | 93.67% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 84.33% | 95.56% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.18% | 91.07% |
| CHEMBL3784 | Q09472 | Histone acetyltransferase p300 | 83.88% | 93.33% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 83.51% | 96.21% |
| CHEMBL222 | P23975 | Norepinephrine transporter | 83.02% | 96.06% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.32% | 92.50% |
| CHEMBL274 | P51681 | C-C chemokine receptor type 5 | 82.08% | 98.77% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.60% | 99.23% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 81.53% | 89.34% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 81.21% | 96.37% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.59% | 100.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.20% | 92.62% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
To see more specific details click the taxa you are interested in.
| There are no matching plants. |
| PubChem | 139591055 |
| LOTUS | LTS0244600 |
| wikiData | Q104986176 |