tolyporphin A
| Internal ID | ccf1eb01-523d-42db-8d6b-f5551a6fde0a |
| Taxonomy | Organoheterocyclic compounds > Tetrapyrroles and derivatives |
| IUPAC Name | [(3R,5R,6R)-2-[(2R,12R)-12-[(3R,5R,6R)-3-acetyloxy-5-hydroxy-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=CC4=CC(=C(N4)C=C5C(=O)C(C(=N5)C=C6C(=CC(=CC(=N3)C2=O)N6)C)(C)C7C(CC(C(O7)C)O)OC(=O)C)C)C)OC(=O)C)O |
| SMILES (Isomeric) | C[C@@H]1[C@@H](C[C@H](C(O1)[C@]2(C3=CC4=CC(=C(N4)C=C5C(=O)[C@@](C(=N5)C=C6C(=CC(=CC(=N3)C2=O)N6)C)(C)C7[C@@H](C[C@H]([C@H](O7)C)O)OC(=O)C)C)C)OC(=O)C)O |
| InChI | InChI=1S/C40H46N4O10/c1-17-10-24-12-33-39(7,37-31(53-21(5)45)15-29(47)19(3)51-37)35(49)27(43-33)11-23-9-18(2)26(41-23)14-34-40(8,36(50)28(44-34)13-25(17)42-24)38-32(54-22(6)46)16-30(48)20(4)52-38/h9-14,19-20,29-32,37-38,41-42,47-48H,15-16H2,1-8H3/t19-,20-,29-,30-,31-,32-,37?,38?,39+,40+/m1/s1 |
| InChI Key | RQOFTLFCRJDAJR-OKVZEMHRSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C40H46N4O10 |
| Molecular Weight | 742.80 g/mol |
| Exact Mass | 742.32139368 g/mol |
| Topological Polar Surface Area (TPSA) | 203.00 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 4.15 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 4 |
| Tolyporphin |
| CHEMBL1908345 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8714 | 87.14% |
| Caco-2 | - | 0.8444 | 84.44% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.5699 | 56.99% |
| OATP2B1 inhibitior | - | 0.5592 | 55.92% |
| OATP1B1 inhibitior | + | 0.8995 | 89.95% |
| OATP1B3 inhibitior | + | 0.9093 | 90.93% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.9855 | 98.55% |
| P-glycoprotein inhibitior | + | 0.8053 | 80.53% |
| P-glycoprotein substrate | - | 0.6188 | 61.88% |
| CYP3A4 substrate | + | 0.6564 | 65.64% |
| CYP2C9 substrate | - | 0.6032 | 60.32% |
| CYP2D6 substrate | - | 0.8700 | 87.00% |
| CYP3A4 inhibition | - | 0.8163 | 81.63% |
| CYP2C9 inhibition | - | 0.5652 | 56.52% |
| CYP2C19 inhibition | - | 0.6537 | 65.37% |
| CYP2D6 inhibition | - | 0.8664 | 86.64% |
| CYP1A2 inhibition | - | 0.6004 | 60.04% |
| CYP2C8 inhibition | - | 0.5899 | 58.99% |
| CYP inhibitory promiscuity | + | 0.5418 | 54.18% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.4165 | 41.65% |
| Eye corrosion | - | 0.9916 | 99.16% |
| Eye irritation | - | 0.9074 | 90.74% |
| Skin irritation | - | 0.8104 | 81.04% |
| Skin corrosion | - | 0.9337 | 93.37% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7005 | 70.05% |
| Micronuclear | + | 0.7600 | 76.00% |
| Hepatotoxicity | - | 0.5125 | 51.25% |
| skin sensitisation | - | 0.8736 | 87.36% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.7518 | 75.18% |
| Acute Oral Toxicity (c) | III | 0.5431 | 54.31% |
| Estrogen receptor binding | + | 0.8026 | 80.26% |
| Androgen receptor binding | + | 0.6992 | 69.92% |
| Thyroid receptor binding | + | 0.6254 | 62.54% |
| Glucocorticoid receptor binding | + | 0.7559 | 75.59% |
| Aromatase binding | + | 0.6465 | 64.65% |
| PPAR gamma | + | 0.7293 | 72.93% |
| Honey bee toxicity | - | 0.8377 | 83.77% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.6957 | 69.57% |
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 | 98.86% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.39% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.59% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.71% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.05% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.05% | 98.95% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 90.55% | 92.94% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.07% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.94% | 97.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.91% | 94.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.55% | 96.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.14% | 94.73% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.48% | 94.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.20% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.05% | 95.56% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 83.54% | 91.49% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 82.55% | 96.21% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 82.24% | 96.00% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 81.59% | 96.39% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.62% | 100.00% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 80.44% | 81.11% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 21775645 |
| LOTUS | LTS0155629 |
| wikiData | Q104403668 |