Aristophyll B
| Internal ID | a84dd738-0687-4b73-8d5c-cbd9eb341684 |
| Taxonomy | Organoheterocyclic compounds > Tetrapyrroles and derivatives > Porphyrins |
| IUPAC Name | methyl 12-ethenyl-7-ethyl-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-21,23-dihydroporphyrin-2-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C34H36N4O4/c1-9-21-17(3)24-13-25-19(5)23(11-12-32(39)41-7)30(37-25)16-31-33(34(40)42-8)20(6)27(38-31)15-29-22(10-2)18(4)26(36-29)14-28(21)35-24/h9,13-16,35,38H,1,10-12H2,2-8H3 |
| InChI Key | MNTALCIJPLDPOD-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C34H36N4O4 |
| Molecular Weight | 564.70 g/mol |
| Exact Mass | 564.27365564 g/mol |
| Topological Polar Surface Area (TPSA) | 110.00 Ų |
| XlogP | 5.10 |
| Atomic LogP (AlogP) | 7.20 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| methyl 12-ethenyl-7-ethyl-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-21,23-dihydroporphyrin-2-carboxylate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9703 | 97.03% |
| Caco-2 | - | 0.7573 | 75.73% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7045 | 70.45% |
| OATP2B1 inhibitior | - | 0.8588 | 85.88% |
| OATP1B1 inhibitior | - | 0.3491 | 34.91% |
| OATP1B3 inhibitior | + | 0.9361 | 93.61% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.9460 | 94.60% |
| P-glycoprotein inhibitior | + | 0.8648 | 86.48% |
| P-glycoprotein substrate | - | 0.5293 | 52.93% |
| CYP3A4 substrate | + | 0.5893 | 58.93% |
| CYP2C9 substrate | + | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8780 | 87.80% |
| CYP3A4 inhibition | - | 0.6852 | 68.52% |
| CYP2C9 inhibition | + | 0.6249 | 62.49% |
| CYP2C19 inhibition | - | 0.7058 | 70.58% |
| CYP2D6 inhibition | - | 0.7877 | 78.77% |
| CYP1A2 inhibition | + | 0.7708 | 77.08% |
| CYP2C8 inhibition | + | 0.7763 | 77.63% |
| CYP inhibitory promiscuity | - | 0.5411 | 54.11% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7700 | 77.00% |
| Carcinogenicity (trinary) | Non-required | 0.5654 | 56.54% |
| Eye corrosion | - | 0.9847 | 98.47% |
| Eye irritation | - | 0.8725 | 87.25% |
| Skin irritation | - | 0.8017 | 80.17% |
| Skin corrosion | - | 0.9403 | 94.03% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6776 | 67.76% |
| Micronuclear | + | 0.5400 | 54.00% |
| Hepatotoxicity | + | 0.6852 | 68.52% |
| skin sensitisation | - | 0.8555 | 85.55% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.7868 | 78.68% |
| Acute Oral Toxicity (c) | III | 0.5967 | 59.67% |
| Estrogen receptor binding | + | 0.8182 | 81.82% |
| Androgen receptor binding | + | 0.7195 | 71.95% |
| Thyroid receptor binding | + | 0.6840 | 68.40% |
| Glucocorticoid receptor binding | + | 0.7051 | 70.51% |
| Aromatase binding | + | 0.6860 | 68.60% |
| PPAR gamma | + | 0.6453 | 64.53% |
| Honey bee toxicity | - | 0.8934 | 89.34% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.9640 | 96.40% |
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 | 95.23% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.36% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 93.65% | 83.82% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.29% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.68% | 94.73% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 90.45% | 95.17% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 89.05% | 86.92% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.97% | 96.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.58% | 86.33% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 88.01% | 96.90% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.91% | 94.45% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 87.56% | 93.03% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.36% | 90.71% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.82% | 99.23% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.23% | 92.94% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.96% | 85.14% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.86% | 94.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.61% | 96.95% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 82.56% | 87.45% |
| CHEMBL5979 | P05186 | Alkaline phosphatase, tissue-nonspecific isozyme | 82.30% | 85.40% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 81.67% | 97.00% |
| CHEMBL4374 | Q9Y5X4 | Photoreceptor-specific nuclear receptor | 80.33% | 85.00% |
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 | 11734450 |
| LOTUS | LTS0151988 |
| wikiData | Q105168567 |