Tubulysin H
| Internal ID | 90c23adf-f782-4c6c-95f0-728c689c62c2 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Dipeptides |
| IUPAC Name | (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[acetyloxymethyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C40H59N5O9S/c1-9-25(4)35(43-37(49)32-17-13-14-18-44(32)8)39(50)45(23-53-27(6)46)33(24(2)3)21-34(54-28(7)47)38-42-31(22-55-38)36(48)41-30(19-26(5)40(51)52)20-29-15-11-10-12-16-29/h10-12,15-16,22,24-26,30,32-35H,9,13-14,17-21,23H2,1-8H3,(H,41,48)(H,43,49)(H,51,52)/t25-,26-,30+,32+,33+,34+,35-/m0/s1 |
| InChI Key | CYTBBNFQKZOQJE-YRKZXFTRSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C40H59N5O9S |
| Molecular Weight | 786.00 g/mol |
| Exact Mass | 785.40334965 g/mol |
| Topological Polar Surface Area (TPSA) | 213.00 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 4.98 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 20 |
| 799822-09-6 |
| EX-A5466H |
| HY-N7051 |
| AKOS040740946 |
| CS-0101874 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7641 | 76.41% |
| Caco-2 | - | 0.8501 | 85.01% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.5542 | 55.42% |
| OATP2B1 inhibitior | - | 0.5636 | 56.36% |
| OATP1B1 inhibitior | + | 0.8429 | 84.29% |
| OATP1B3 inhibitior | + | 0.9226 | 92.26% |
| MATE1 inhibitior | - | 0.8218 | 82.18% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.8939 | 89.39% |
| P-glycoprotein inhibitior | + | 0.7713 | 77.13% |
| P-glycoprotein substrate | + | 0.8063 | 80.63% |
| CYP3A4 substrate | + | 0.7367 | 73.67% |
| CYP2C9 substrate | - | 0.7861 | 78.61% |
| CYP2D6 substrate | - | 0.8041 | 80.41% |
| CYP3A4 inhibition | + | 0.6153 | 61.53% |
| CYP2C9 inhibition | - | 0.6587 | 65.87% |
| CYP2C19 inhibition | - | 0.5000 | 50.00% |
| CYP2D6 inhibition | - | 0.8430 | 84.30% |
| CYP1A2 inhibition | - | 0.8104 | 81.04% |
| CYP2C8 inhibition | + | 0.6588 | 65.88% |
| CYP inhibitory promiscuity | - | 0.6015 | 60.15% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.6029 | 60.29% |
| Eye corrosion | - | 0.9877 | 98.77% |
| Eye irritation | - | 0.9187 | 91.87% |
| Skin irritation | - | 0.7866 | 78.66% |
| Skin corrosion | - | 0.9272 | 92.72% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5752 | 57.52% |
| Micronuclear | + | 0.7000 | 70.00% |
| Hepatotoxicity | + | 0.6677 | 66.77% |
| skin sensitisation | - | 0.8767 | 87.67% |
| Respiratory toxicity | + | 0.8778 | 87.78% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | - | 0.7767 | 77.67% |
| Acute Oral Toxicity (c) | III | 0.6570 | 65.70% |
| Estrogen receptor binding | + | 0.8642 | 86.42% |
| Androgen receptor binding | + | 0.6956 | 69.56% |
| Thyroid receptor binding | + | 0.5835 | 58.35% |
| Glucocorticoid receptor binding | + | 0.7477 | 74.77% |
| Aromatase binding | + | 0.6404 | 64.04% |
| PPAR gamma | + | 0.8040 | 80.40% |
| Honey bee toxicity | - | 0.7639 | 76.39% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | + | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9420 | 94.20% |
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 | 99.85% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 99.18% | 90.17% |
| CHEMBL4072 | P07858 | Cathepsin B | 98.84% | 93.67% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.70% | 96.09% |
| CHEMBL240 | Q12809 | HERG | 97.27% | 89.76% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.55% | 97.25% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 94.52% | 98.33% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 92.72% | 97.64% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 91.31% | 93.56% |
| CHEMBL3837 | P07711 | Cathepsin L | 89.70% | 96.61% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 89.51% | 93.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.88% | 91.19% |
| CHEMBL6007 | O75762 | Transient receptor potential cation channel subfamily A member 1 | 88.76% | 92.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.02% | 95.56% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 87.67% | 95.93% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 86.13% | 95.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.04% | 85.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.02% | 99.23% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 83.56% | 97.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.69% | 100.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.61% | 92.62% |
| CHEMBL235 | P37231 | Peroxisome proliferator-activated receptor gamma | 81.82% | 95.39% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.39% | 99.17% |
| CHEMBL5028 | O14672 | ADAM10 | 81.22% | 97.50% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.69% | 90.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.03% | 98.75% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 11411735 |
| LOTUS | LTS0069768 |
| wikiData | Q75064140 |