Tolyporphin D
| Internal ID | 07905950-e070-4f9b-98a2-257a91a5020d |
| Taxonomy | Organoheterocyclic compounds > Tetrapyrroles and derivatives |
| IUPAC Name | 3,13-bis(3,5-dihydroxy-6-methyloxan-2-yl)-3,7,13,18-tetramethyl-22,24-dihydroporphyrin-2,12-dione |
| 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)O)C)C)O)O |
| SMILES (Isomeric) | 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)O)C)C)O)O |
| InChI | InChI=1S/C36H42N4O8/c1-15-8-20-10-29-35(5,33-27(43)13-25(41)17(3)47-33)31(45)23(39-29)9-19-7-16(2)22(37-19)12-30-36(6,32(46)24(40-30)11-21(15)38-20)34-28(44)14-26(42)18(4)48-34/h7-12,17-18,25-28,33-34,37-38,41-44H,13-14H2,1-6H3 |
| InChI Key | BHWKRHXUDXJMFO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C36H42N4O8 |
| Molecular Weight | 658.70 g/mol |
| Exact Mass | 658.30026431 g/mol |
| Topological Polar Surface Area (TPSA) | 191.00 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 3.01 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 2 |
| DTXSID601046702 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8748 | 87.48% |
| Caco-2 | - | 0.8444 | 84.44% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.5499 | 54.99% |
| OATP2B1 inhibitior | + | 0.5754 | 57.54% |
| OATP1B1 inhibitior | + | 0.9076 | 90.76% |
| OATP1B3 inhibitior | + | 0.9379 | 93.79% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.9328 | 93.28% |
| P-glycoprotein inhibitior | + | 0.7585 | 75.85% |
| P-glycoprotein substrate | - | 0.6887 | 68.87% |
| CYP3A4 substrate | + | 0.5935 | 59.35% |
| CYP2C9 substrate | - | 0.8002 | 80.02% |
| CYP2D6 substrate | - | 0.8437 | 84.37% |
| CYP3A4 inhibition | - | 0.8240 | 82.40% |
| CYP2C9 inhibition | - | 0.5679 | 56.79% |
| CYP2C19 inhibition | - | 0.6122 | 61.22% |
| CYP2D6 inhibition | - | 0.8563 | 85.63% |
| CYP1A2 inhibition | - | 0.5440 | 54.40% |
| CYP2C8 inhibition | - | 0.7640 | 76.40% |
| CYP inhibitory promiscuity | + | 0.5400 | 54.00% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.4601 | 46.01% |
| Eye corrosion | - | 0.9913 | 99.13% |
| Eye irritation | - | 0.9019 | 90.19% |
| Skin irritation | - | 0.7969 | 79.69% |
| Skin corrosion | - | 0.9212 | 92.12% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3629 | 36.29% |
| Micronuclear | + | 0.7700 | 77.00% |
| Hepatotoxicity | + | 0.5375 | 53.75% |
| skin sensitisation | - | 0.8576 | 85.76% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.7172 | 71.72% |
| Acute Oral Toxicity (c) | III | 0.5433 | 54.33% |
| Estrogen receptor binding | + | 0.7951 | 79.51% |
| Androgen receptor binding | + | 0.6857 | 68.57% |
| Thyroid receptor binding | + | 0.6034 | 60.34% |
| Glucocorticoid receptor binding | + | 0.6790 | 67.90% |
| Aromatase binding | + | 0.6473 | 64.73% |
| PPAR gamma | + | 0.6754 | 67.54% |
| Honey bee toxicity | - | 0.9025 | 90.25% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.6200 | 62.00% |
| Fish aquatic toxicity | - | 0.5416 | 54.16% |
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 | 97.74% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.89% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.84% | 86.33% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 90.50% | 91.49% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.28% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.03% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.27% | 98.95% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 89.23% | 96.21% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 89.23% | 92.94% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 88.82% | 85.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.56% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.42% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.59% | 94.73% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.28% | 94.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.21% | 94.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.04% | 96.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.28% | 90.71% |
| CHEMBL4829 | O00763 | Acetyl-CoA carboxylase 2 | 83.25% | 98.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.10% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.37% | 89.00% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 82.26% | 96.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.04% | 90.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139583393 |
| LOTUS | LTS0016712 |
| wikiData | Q105240996 |