Thiochondrilline B
| Internal ID | 03037f84-062a-439f-b7ee-6a71f3c39de9 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides |
| IUPAC Name | methyl (2S)-2-[[(2R)-2-[[2-[[(2S)-2-[(3-hydroxyquinoline-2-carbonyl)amino]-3-methylsulfanylpropanoyl]amino]acetyl]-methylamino]-3-methylsulfanylpropanoyl]-methylamino]-3-methylsulfanylpropanoate |
| SMILES (Canonical) | CN(C(CSC)C(=O)N(C)C(CSC)C(=O)OC)C(=O)CNC(=O)C(CSC)NC(=O)C1=NC2=CC=CC=C2C=C1O |
| SMILES (Isomeric) | CN([C@@H](CSC)C(=O)N(C)[C@H](CSC)C(=O)OC)C(=O)CNC(=O)[C@@H](CSC)NC(=O)C1=NC2=CC=CC=C2C=C1O |
| InChI | InChI=1S/C27H37N5O7S3/c1-31(19(14-41-5)26(37)32(2)20(15-42-6)27(38)39-3)22(34)12-28-24(35)18(13-40-4)30-25(36)23-21(33)11-16-9-7-8-10-17(16)29-23/h7-11,18-20,33H,12-15H2,1-6H3,(H,28,35)(H,30,36)/t18-,19+,20-/m1/s1 |
| InChI Key | FAHSFXZEUSTLEQ-HSALFYBXSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C27H37N5O7S3 |
| Molecular Weight | 639.80 g/mol |
| Exact Mass | 639.18551206 g/mol |
| Topological Polar Surface Area (TPSA) | 234.00 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 1.07 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 15 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5584 | 55.84% |
| Caco-2 | - | 0.8294 | 82.94% |
| Blood Brain Barrier | - | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.3869 | 38.69% |
| OATP2B1 inhibitior | + | 0.7157 | 71.57% |
| OATP1B1 inhibitior | + | 0.8731 | 87.31% |
| OATP1B3 inhibitior | + | 0.9180 | 91.80% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.9399 | 93.99% |
| BSEP inhibitior | + | 0.8474 | 84.74% |
| P-glycoprotein inhibitior | + | 0.7596 | 75.96% |
| P-glycoprotein substrate | + | 0.5574 | 55.74% |
| CYP3A4 substrate | + | 0.6927 | 69.27% |
| CYP2C9 substrate | - | 0.6068 | 60.68% |
| CYP2D6 substrate | - | 0.8781 | 87.81% |
| CYP3A4 inhibition | - | 0.9415 | 94.15% |
| CYP2C9 inhibition | - | 0.8138 | 81.38% |
| CYP2C19 inhibition | - | 0.8064 | 80.64% |
| CYP2D6 inhibition | - | 0.8802 | 88.02% |
| CYP1A2 inhibition | - | 0.8042 | 80.42% |
| CYP2C8 inhibition | + | 0.6789 | 67.89% |
| CYP inhibitory promiscuity | - | 0.8682 | 86.82% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.6308 | 63.08% |
| Eye corrosion | - | 0.9891 | 98.91% |
| Eye irritation | - | 0.9472 | 94.72% |
| Skin irritation | - | 0.7901 | 79.01% |
| Skin corrosion | - | 0.9400 | 94.00% |
| Ames mutagenesis | + | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6487 | 64.87% |
| Micronuclear | + | 0.7700 | 77.00% |
| Hepatotoxicity | - | 0.5618 | 56.18% |
| skin sensitisation | - | 0.8905 | 89.05% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | + | 0.5839 | 58.39% |
| Acute Oral Toxicity (c) | III | 0.6101 | 61.01% |
| Estrogen receptor binding | + | 0.7495 | 74.95% |
| Androgen receptor binding | + | 0.7274 | 72.74% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.7100 | 71.00% |
| Aromatase binding | + | 0.6495 | 64.95% |
| PPAR gamma | + | 0.7081 | 70.81% |
| Honey bee toxicity | - | 0.6953 | 69.53% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.6787 | 67.87% |
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 | 98.77% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.13% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 96.91% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.40% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.21% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.85% | 94.73% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.39% | 90.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 90.96% | 96.00% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 89.50% | 89.33% |
| CHEMBL240 | Q12809 | HERG | 88.33% | 89.76% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.18% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.81% | 95.56% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 87.52% | 96.67% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 85.24% | 93.10% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 85.07% | 90.20% |
| CHEMBL2095164 | P49354 | Geranylgeranyl transferase type I | 84.56% | 92.80% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.50% | 90.00% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 84.11% | 87.45% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.49% | 98.75% |
| CHEMBL3891 | P07384 | Calpain 1 | 82.30% | 93.04% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 82.12% | 100.00% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 81.43% | 85.11% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139585299 |
| LOTUS | LTS0267059 |
| wikiData | Q77419799 |