11-hydroxy-N-desmethyl 12-keto pretubulysin D
| Internal ID | e1ead29c-113e-4e9b-a72a-031a42531737 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Dipeptides |
| IUPAC Name | (2S,4R)-4-[[2-[(3S)-1-hydroxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-2-oxopentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C35H51N5O7S/c1-7-21(4)28(39-32(44)26-15-11-12-16-40(26)6)33(45)38-27(20(2)3)29(41)30(42)34-37-25(19-48-34)31(43)36-24(17-22(5)35(46)47)18-23-13-9-8-10-14-23/h8-10,13-14,19-22,24,26-28,30,42H,7,11-12,15-18H2,1-6H3,(H,36,43)(H,38,45)(H,39,44)(H,46,47)/t21-,22-,24+,26+,27-,28-,30?/m0/s1 |
| InChI Key | KCPIHEYQIBMMLE-BDVXFMJFSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C35H51N5O7S |
| Molecular Weight | 685.90 g/mol |
| Exact Mass | 685.35092016 g/mol |
| Topological Polar Surface Area (TPSA) | 206.00 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 3.35 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 17 |
| CHEBI:189378 |
| (2S,4R)-4-[[2-[(3S)-1-hydroxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-2-oxopentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.7399 | 73.99% |
| Caco-2 | - | 0.8606 | 86.06% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.4885 | 48.85% |
| OATP2B1 inhibitior | - | 0.5647 | 56.47% |
| OATP1B1 inhibitior | + | 0.8694 | 86.94% |
| OATP1B3 inhibitior | + | 0.9210 | 92.10% |
| MATE1 inhibitior | - | 0.7620 | 76.20% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.8484 | 84.84% |
| P-glycoprotein inhibitior | + | 0.7235 | 72.35% |
| P-glycoprotein substrate | + | 0.8127 | 81.27% |
| CYP3A4 substrate | + | 0.7081 | 70.81% |
| CYP2C9 substrate | - | 0.5779 | 57.79% |
| CYP2D6 substrate | - | 0.7673 | 76.73% |
| CYP3A4 inhibition | - | 0.6737 | 67.37% |
| CYP2C9 inhibition | - | 0.6469 | 64.69% |
| CYP2C19 inhibition | - | 0.6606 | 66.06% |
| CYP2D6 inhibition | - | 0.8877 | 88.77% |
| CYP1A2 inhibition | - | 0.8349 | 83.49% |
| CYP2C8 inhibition | + | 0.5213 | 52.13% |
| CYP inhibitory promiscuity | - | 0.8198 | 81.98% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.6495 | 64.95% |
| Eye corrosion | - | 0.9879 | 98.79% |
| Eye irritation | - | 0.9271 | 92.71% |
| Skin irritation | - | 0.7729 | 77.29% |
| Skin corrosion | - | 0.9244 | 92.44% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | + | 0.7200 | 72.00% |
| Hepatotoxicity | + | 0.7344 | 73.44% |
| skin sensitisation | - | 0.8644 | 86.44% |
| Respiratory toxicity | + | 0.8556 | 85.56% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | - | 0.9120 | 91.20% |
| Acute Oral Toxicity (c) | III | 0.6705 | 67.05% |
| Estrogen receptor binding | + | 0.8021 | 80.21% |
| Androgen receptor binding | + | 0.7239 | 72.39% |
| Thyroid receptor binding | + | 0.5553 | 55.53% |
| Glucocorticoid receptor binding | + | 0.7123 | 71.23% |
| Aromatase binding | + | 0.6258 | 62.58% |
| PPAR gamma | + | 0.7252 | 72.52% |
| Honey bee toxicity | - | 0.8542 | 85.42% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9687 | 96.87% |
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 | 99.87% | 98.95% |
| CHEMBL4072 | P07858 | Cathepsin B | 99.29% | 93.67% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.64% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.80% | 90.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.00% | 97.25% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 96.56% | 98.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 94.57% | 90.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 94.55% | 93.56% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 93.05% | 95.93% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.26% | 95.56% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 90.87% | 97.64% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 90.57% | 93.03% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.90% | 90.71% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.89% | 85.14% |
| CHEMBL3837 | P07711 | Cathepsin L | 87.01% | 96.61% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.59% | 100.00% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 85.32% | 100.00% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 85.25% | 90.24% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 85.20% | 95.34% |
| CHEMBL1944495 | P28065 | Proteasome subunit beta type-9 | 85.20% | 97.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.94% | 99.23% |
| CHEMBL6007 | O75762 | Transient receptor potential cation channel subfamily A member 1 | 82.35% | 92.17% |
| CHEMBL3055 | P50613 | Cyclin-dependent kinase 7 | 82.28% | 81.88% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.13% | 91.19% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 81.87% | 97.50% |
| CHEMBL2073 | P07947 | Tyrosine-protein kinase YES | 81.64% | 83.14% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.32% | 98.75% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.02% | 93.00% |
| CHEMBL5028 | O14672 | ADAM10 | 80.95% | 97.50% |
| CHEMBL4393 | P39900 | Matrix metalloproteinase 12 | 80.48% | 92.22% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139586106 |
| LOTUS | LTS0209780 |
| wikiData | Q77498963 |