22'-Deoxythiocoraline
| Internal ID | 8f746d9f-9a9d-4dbe-a0f6-50de067c231b |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides |
| IUPAC Name | 3-hydroxy-N-[(1R,7S,14R,20S,24S)-2,12,15,25-tetramethyl-11,24-bis(methylsulfanylmethyl)-3,6,10,13,16,19,23,26-octaoxo-20-(quinoline-2-carbonylamino)-9,22,28,29-tetrathia-2,5,12,15,18,25-hexazabicyclo[12.12.4]triacontan-7-yl]quinoline-2-carboxamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C48H56N10O11S6/c1-55-33-24-74-75-25-34(45(66)57(3)35(22-70-5)47(68)72-20-31(41(62)49-18-38(55)60)53-43(64)30-16-15-26-11-7-9-13-28(26)51-30)56(2)39(61)19-50-42(63)32(21-73-48(69)36(23-71-6)58(4)46(33)67)54-44(65)40-37(59)17-27-12-8-10-14-29(27)52-40/h7-17,31-36,59H,18-25H2,1-6H3,(H,49,62)(H,50,63)(H,53,64)(H,54,65)/t31-,32-,33+,34+,35+,36?/m1/s1 |
| InChI Key | GEWULIBICXBUCB-SQWNXXRCSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C48H56N10O11S6 |
| Molecular Weight | 1141.40 g/mol |
| Exact Mass | 1140.24542968 g/mol |
| Topological Polar Surface Area (TPSA) | 430.00 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 1.58 |
| H-Bond Acceptor | 19 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6775 | 67.75% |
| Caco-2 | - | 0.8606 | 86.06% |
| Blood Brain Barrier | - | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Nucleus | 0.4349 | 43.49% |
| OATP2B1 inhibitior | - | 0.8561 | 85.61% |
| OATP1B1 inhibitior | + | 0.8628 | 86.28% |
| OATP1B3 inhibitior | + | 0.9220 | 92.20% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.9665 | 96.65% |
| P-glycoprotein inhibitior | + | 0.7520 | 75.20% |
| P-glycoprotein substrate | + | 0.7585 | 75.85% |
| CYP3A4 substrate | + | 0.7057 | 70.57% |
| CYP2C9 substrate | - | 0.6077 | 60.77% |
| CYP2D6 substrate | - | 0.8694 | 86.94% |
| CYP3A4 inhibition | - | 0.7748 | 77.48% |
| CYP2C9 inhibition | - | 0.7817 | 78.17% |
| CYP2C19 inhibition | - | 0.7654 | 76.54% |
| CYP2D6 inhibition | - | 0.8509 | 85.09% |
| CYP1A2 inhibition | - | 0.8255 | 82.55% |
| CYP2C8 inhibition | + | 0.7389 | 73.89% |
| CYP inhibitory promiscuity | - | 0.9124 | 91.24% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.7400 | 74.00% |
| Carcinogenicity (trinary) | Non-required | 0.6133 | 61.33% |
| Eye corrosion | - | 0.9846 | 98.46% |
| Eye irritation | - | 0.9009 | 90.09% |
| Skin irritation | - | 0.7673 | 76.73% |
| Skin corrosion | - | 0.9271 | 92.71% |
| Ames mutagenesis | + | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7368 | 73.68% |
| Micronuclear | + | 0.8200 | 82.00% |
| Hepatotoxicity | - | 0.6142 | 61.42% |
| skin sensitisation | - | 0.8561 | 85.61% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | - | 0.6695 | 66.95% |
| Acute Oral Toxicity (c) | III | 0.5968 | 59.68% |
| Estrogen receptor binding | + | 0.8003 | 80.03% |
| Androgen receptor binding | + | 0.7836 | 78.36% |
| Thyroid receptor binding | + | 0.6392 | 63.92% |
| Glucocorticoid receptor binding | + | 0.6827 | 68.27% |
| Aromatase binding | + | 0.6712 | 67.12% |
| PPAR gamma | + | 0.7928 | 79.28% |
| Honey bee toxicity | - | 0.7469 | 74.69% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.5453 | 54.53% |
| Fish aquatic toxicity | + | 0.8952 | 89.52% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.19% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.72% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.73% | 91.11% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 96.40% | 93.10% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.04% | 98.95% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 91.65% | 90.71% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.36% | 99.23% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 90.60% | 90.00% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 89.72% | 95.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.07% | 94.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 88.21% | 93.03% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 87.30% | 91.38% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.30% | 95.56% |
| CHEMBL1907598 | P05106 | Integrin alpha-V/beta-3 | 87.22% | 95.71% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 83.93% | 89.67% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.88% | 89.00% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 82.95% | 100.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.94% | 98.75% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 81.49% | 85.11% |
| CHEMBL2096618 | P11274 | Bcr/Abl fusion protein | 81.02% | 85.83% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.04% | 96.90% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 139584094 |
| LOTUS | LTS0182478 |
| wikiData | Q77279587 |