Tolyporphin C
| Internal ID | 677fd6b0-1ed5-4510-a1c2-9ae111a09c34 |
| Taxonomy | Organoheterocyclic compounds > Tetrapyrroles and derivatives |
| IUPAC Name | [2-[12-(3,5-dihydroxy-6-methyloxan-2-yl)-2,8,12,17-tetramethyl-3,13-dioxo-22,24-dihydroporphyrin-2-yl]-5-hydroxy-6-methyloxan-3-yl] acetate |
| SMILES (Canonical) | CC1C(CC(C(O1)C2(C3=NC(=CC4=C(C=C(N4)C=C5C(C(=O)C(=N5)C=C6C=C(C(=C3)N6)C)(C)C7C(CC(C(O7)C)O)OC(=O)C)C)C2=O)C)O)O |
| SMILES (Isomeric) | CC1C(CC(C(O1)C2(C3=NC(=CC4=C(C=C(N4)C=C5C(C(=O)C(=N5)C=C6C=C(C(=C3)N6)C)(C)C7C(CC(C(O7)C)O)OC(=O)C)C)C2=O)C)O)O |
| InChI | InChI=1S/C38H44N4O9/c1-16-9-22-11-31-38(7,36-30(51-20(5)43)15-28(45)19(4)50-36)33(47)25(41-31)10-21-8-17(2)24(39-21)13-32-37(6,34(48)26(42-32)12-23(16)40-22)35-29(46)14-27(44)18(3)49-35/h8-13,18-19,27-30,35-36,39-40,44-46H,14-15H2,1-7H3 |
| InChI Key | SZACMGUKZJAHEE-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C38H44N4O9 |
| Molecular Weight | 700.80 g/mol |
| Exact Mass | 700.31082899 g/mol |
| Topological Polar Surface Area (TPSA) | 197.00 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 3.58 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 3 |
| DTXSID201334486 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7555 | 75.55% |
| Caco-2 | - | 0.8477 | 84.77% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.5289 | 52.89% |
| OATP2B1 inhibitior | + | 0.5776 | 57.76% |
| OATP1B1 inhibitior | + | 0.8952 | 89.52% |
| OATP1B3 inhibitior | + | 0.9197 | 91.97% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.9788 | 97.88% |
| P-glycoprotein inhibitior | + | 0.7934 | 79.34% |
| P-glycoprotein substrate | - | 0.5761 | 57.61% |
| CYP3A4 substrate | + | 0.6667 | 66.67% |
| CYP2C9 substrate | - | 0.6032 | 60.32% |
| CYP2D6 substrate | - | 0.8700 | 87.00% |
| CYP3A4 inhibition | - | 0.8071 | 80.71% |
| CYP2C9 inhibition | - | 0.5951 | 59.51% |
| CYP2C19 inhibition | - | 0.6482 | 64.82% |
| CYP2D6 inhibition | - | 0.8652 | 86.52% |
| CYP1A2 inhibition | - | 0.6147 | 61.47% |
| CYP2C8 inhibition | + | 0.4506 | 45.06% |
| CYP inhibitory promiscuity | + | 0.5852 | 58.52% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.4336 | 43.36% |
| Eye corrosion | - | 0.9908 | 99.08% |
| Eye irritation | - | 0.9089 | 90.89% |
| Skin irritation | - | 0.8066 | 80.66% |
| Skin corrosion | - | 0.9306 | 93.06% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6601 | 66.01% |
| Micronuclear | + | 0.7700 | 77.00% |
| Hepatotoxicity | - | 0.5000 | 50.00% |
| skin sensitisation | - | 0.8689 | 86.89% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.7443 | 74.43% |
| Acute Oral Toxicity (c) | III | 0.5509 | 55.09% |
| Estrogen receptor binding | + | 0.8172 | 81.72% |
| Androgen receptor binding | + | 0.6893 | 68.93% |
| Thyroid receptor binding | + | 0.6164 | 61.64% |
| Glucocorticoid receptor binding | + | 0.7169 | 71.69% |
| Aromatase binding | + | 0.6480 | 64.80% |
| PPAR gamma | + | 0.7004 | 70.04% |
| Honey bee toxicity | - | 0.8165 | 81.65% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | + | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.6462 | 64.62% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.92% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.27% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.59% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.85% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.01% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.08% | 99.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.47% | 96.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 90.06% | 92.94% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.91% | 94.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.87% | 97.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 87.11% | 91.49% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.03% | 94.75% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.40% | 96.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.14% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.57% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.20% | 89.00% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 82.24% | 96.00% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 81.86% | 96.21% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 81.59% | 96.39% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 81.19% | 95.64% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.62% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 85084151 |
| LOTUS | LTS0185889 |
| wikiData | Q77499363 |