N-hydroxymethyl12-keto pretubulysin D
| Internal ID | f6a7c79c-58e8-4efb-8be8-0a3c9beb922d |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Dipeptides |
| IUPAC Name | (2S,4R)-4-[[2-[(3S)-3-[hydroxymethyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methyl-2-oxopentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid |
| SMILES (Canonical) | CCC(C)C(C(=O)N(CO)C(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(CO)[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/C36H53N5O7S/c1-7-23(4)31(39-34(45)28-15-11-12-16-40(28)6)35(46)41(21-42)32(22(2)3)29(43)19-30-38-27(20-49-30)33(44)37-26(17-24(5)36(47)48)18-25-13-9-8-10-14-25/h8-10,13-14,20,22-24,26,28,31-32,42H,7,11-12,15-19,21H2,1-6H3,(H,37,44)(H,39,45)(H,47,48)/t23-,24-,26+,28+,31-,32-/m0/s1 |
| InChI Key | QFLHIKUPIBOTKU-XXIVNECHSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C36H53N5O7S |
| Molecular Weight | 699.90 g/mol |
| Exact Mass | 699.36657022 g/mol |
| Topological Polar Surface Area (TPSA) | 197.00 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 3.52 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 18 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7807 | 78.07% |
| Caco-2 | - | 0.8485 | 84.85% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.4743 | 47.43% |
| OATP2B1 inhibitior | + | 0.5747 | 57.47% |
| OATP1B1 inhibitior | + | 0.8461 | 84.61% |
| OATP1B3 inhibitior | + | 0.9245 | 92.45% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.8883 | 88.83% |
| P-glycoprotein inhibitior | + | 0.7474 | 74.74% |
| P-glycoprotein substrate | + | 0.8178 | 81.78% |
| CYP3A4 substrate | + | 0.7139 | 71.39% |
| CYP2C9 substrate | - | 0.7887 | 78.87% |
| CYP2D6 substrate | - | 0.8087 | 80.87% |
| CYP3A4 inhibition | + | 0.5264 | 52.64% |
| CYP2C9 inhibition | - | 0.7386 | 73.86% |
| CYP2C19 inhibition | - | 0.5887 | 58.87% |
| CYP2D6 inhibition | - | 0.8537 | 85.37% |
| CYP1A2 inhibition | - | 0.8373 | 83.73% |
| CYP2C8 inhibition | + | 0.5593 | 55.93% |
| CYP inhibitory promiscuity | - | 0.7788 | 77.88% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.5993 | 59.93% |
| Eye corrosion | - | 0.9871 | 98.71% |
| Eye irritation | - | 0.9270 | 92.70% |
| Skin irritation | - | 0.7844 | 78.44% |
| Skin corrosion | - | 0.9212 | 92.12% |
| Ames mutagenesis | - | 0.6554 | 65.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5266 | 52.66% |
| Micronuclear | + | 0.6700 | 67.00% |
| Hepatotoxicity | + | 0.6552 | 65.52% |
| skin sensitisation | - | 0.8708 | 87.08% |
| Respiratory toxicity | + | 0.8889 | 88.89% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.9625 | 96.25% |
| Nephrotoxicity | - | 0.9182 | 91.82% |
| Acute Oral Toxicity (c) | III | 0.6393 | 63.93% |
| Estrogen receptor binding | + | 0.8419 | 84.19% |
| Androgen receptor binding | + | 0.6358 | 63.58% |
| Thyroid receptor binding | + | 0.5723 | 57.23% |
| Glucocorticoid receptor binding | + | 0.7375 | 73.75% |
| Aromatase binding | + | 0.6454 | 64.54% |
| PPAR gamma | + | 0.7318 | 73.18% |
| Honey bee toxicity | - | 0.8270 | 82.70% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.8959 | 89.59% |
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 | 99.88% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 99.61% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.40% | 96.09% |
| CHEMBL4072 | P07858 | Cathepsin B | 96.60% | 93.67% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 95.89% | 98.33% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 93.54% | 95.93% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.08% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.21% | 95.56% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 91.03% | 93.56% |
| CHEMBL1741221 | Q9Y4P1 | Cysteine protease ATG4B | 90.84% | 87.50% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 90.16% | 93.00% |
| CHEMBL3024 | P53350 | Serine/threonine-protein kinase PLK1 | 88.54% | 97.43% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 88.51% | 97.64% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.49% | 91.19% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.44% | 90.00% |
| CHEMBL235 | P37231 | Peroxisome proliferator-activated receptor gamma | 86.25% | 95.39% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.22% | 90.71% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.90% | 99.23% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 84.16% | 93.03% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.64% | 100.00% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 82.22% | 97.50% |
| CHEMBL6007 | O75762 | Transient receptor potential cation channel subfamily A member 1 | 81.47% | 92.17% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 81.28% | 90.24% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 80.69% | 88.42% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 139587538 |
| LOTUS | LTS0076067 |
| wikiData | Q77568702 |