N-desmethyl 12-keto pretubulysin D
| Internal ID | 08ed6f46-d721-48b2-ab2f-579f6291c3ed |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Dipeptides |
| IUPAC Name | (2S,4R)-2-methyl-4-[[2-[(3S)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-2-oxopentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoic acid |
| SMILES (Canonical) | CCC(C)C(C(=O)NC(C(C)C)C(=O)CC1=NC(=CS1)C(=O)NC(CC2=CC=CC=C2)CC(C)C(=O)O)NC(=O)C3CCCCN3C |
| SMILES (Isomeric) | CC[C@H](C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)CC1=NC(=CS1)C(=O)N[C@@H](CC2=CC=CC=C2)C[C@H](C)C(=O)O)NC(=O)[C@H]3CCCCN3C |
| InChI | InChI=1S/C35H51N5O6S/c1-7-22(4)31(39-33(43)27-15-11-12-16-40(27)6)34(44)38-30(21(2)3)28(41)19-29-37-26(20-47-29)32(42)36-25(17-23(5)35(45)46)18-24-13-9-8-10-14-24/h8-10,13-14,20-23,25,27,30-31H,7,11-12,15-19H2,1-6H3,(H,36,42)(H,38,44)(H,39,43)(H,45,46)/t22-,23-,25+,27+,30-,31-/m0/s1 |
| InChI Key | HGQBQUQITHSXOR-SDSVIOFZSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C35H51N5O6S |
| Molecular Weight | 669.90 g/mol |
| Exact Mass | 669.35600554 g/mol |
| Topological Polar Surface Area (TPSA) | 186.00 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 3.86 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 17 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.4870 | 48.70% |
| Caco-2 | - | 0.8535 | 85.35% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.5981 | 59.81% |
| OATP2B1 inhibitior | - | 0.5628 | 56.28% |
| OATP1B1 inhibitior | + | 0.8626 | 86.26% |
| OATP1B3 inhibitior | + | 0.9199 | 91.99% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.8936 | 89.36% |
| P-glycoprotein inhibitior | + | 0.7523 | 75.23% |
| P-glycoprotein substrate | + | 0.8176 | 81.76% |
| CYP3A4 substrate | + | 0.6965 | 69.65% |
| CYP2C9 substrate | - | 0.5868 | 58.68% |
| CYP2D6 substrate | - | 0.7758 | 77.58% |
| CYP3A4 inhibition | - | 0.5791 | 57.91% |
| CYP2C9 inhibition | - | 0.7018 | 70.18% |
| CYP2C19 inhibition | - | 0.6544 | 65.44% |
| CYP2D6 inhibition | - | 0.9011 | 90.11% |
| CYP1A2 inhibition | - | 0.8728 | 87.28% |
| CYP2C8 inhibition | + | 0.5209 | 52.09% |
| CYP inhibitory promiscuity | - | 0.8780 | 87.80% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.6435 | 64.35% |
| Eye corrosion | - | 0.9894 | 98.94% |
| Eye irritation | - | 0.9317 | 93.17% |
| Skin irritation | - | 0.7861 | 78.61% |
| Skin corrosion | - | 0.9257 | 92.57% |
| Ames mutagenesis | - | 0.7254 | 72.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5124 | 51.24% |
| Micronuclear | + | 0.7400 | 74.00% |
| Hepatotoxicity | + | 0.7427 | 74.27% |
| skin sensitisation | - | 0.8720 | 87.20% |
| Respiratory toxicity | + | 0.8778 | 87.78% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | - | 0.9017 | 90.17% |
| Acute Oral Toxicity (c) | III | 0.6646 | 66.46% |
| Estrogen receptor binding | + | 0.8213 | 82.13% |
| Androgen receptor binding | + | 0.6625 | 66.25% |
| Thyroid receptor binding | + | 0.5554 | 55.54% |
| Glucocorticoid receptor binding | + | 0.7159 | 71.59% |
| Aromatase binding | + | 0.6249 | 62.49% |
| PPAR gamma | + | 0.7171 | 71.71% |
| Honey bee toxicity | - | 0.8708 | 87.08% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9634 | 96.34% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 99.89% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 99.51% | 90.17% |
| CHEMBL4072 | P07858 | Cathepsin B | 99.45% | 93.67% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.93% | 96.09% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 97.45% | 89.63% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 96.74% | 98.33% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.66% | 97.25% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 92.97% | 90.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 92.58% | 93.56% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 91.50% | 97.64% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.35% | 95.56% |
| CHEMBL235 | P37231 | Peroxisome proliferator-activated receptor gamma | 88.99% | 95.39% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 88.96% | 93.03% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.62% | 90.71% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 88.45% | 93.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.28% | 99.23% |
| CHEMBL4393 | P39900 | Matrix metalloproteinase 12 | 87.23% | 92.22% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 85.57% | 97.50% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 85.27% | 95.34% |
| CHEMBL6007 | O75762 | Transient receptor potential cation channel subfamily A member 1 | 84.74% | 92.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.40% | 91.19% |
| CHEMBL1741221 | Q9Y4P1 | Cysteine protease ATG4B | 84.26% | 87.50% |
| CHEMBL3837 | P07711 | Cathepsin L | 84.20% | 96.61% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.04% | 98.75% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.61% | 100.00% |
| CHEMBL1944495 | P28065 | Proteasome subunit beta type-9 | 82.49% | 97.50% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.37% | 95.93% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 81.68% | 88.42% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 80.90% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 139584186 |
| LOTUS | LTS0174172 |
| wikiData | Q77280626 |