3-[18-(2-Carboxyethyl)-3,7,8,13,17-pentamethyl-12-vinyl-porphyrin-21,23-diid-2-yl]propanoic acid
| Internal ID | 4720c822-48e5-4848-8dab-7c00a0864d02 |
| Taxonomy | Organoheterocyclic compounds > Tetrapyrroles and derivatives > Metallotetrapyrroles > Metalloporphyrins |
| IUPAC Name | 3-[18-(2-carboxyethyl)-12-ethenyl-3,7,8,13,17-pentamethylporphyrin-21,22-diid-2-yl]propanoic acid;iron |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C33H34N4O4.Fe/c1-7-21-18(4)26-13-28-20(6)23(9-11-33(40)41)31(37-28)15-30-22(8-10-32(38)39)19(5)27(36-30)12-24-16(2)17(3)25(34-24)14-29(21)35-26;/h7,12-15H,1,8-11H2,2-6H3,(H4,34,35,36,37,38,39,40,41);/p-2 |
| InChI Key | KASOULBHUXQGJC-UHFFFAOYSA-L |
| Popularity | 0 references in papers |
| Molecular Formula | C33H32FeN4O4-2 |
| Molecular Weight | 604.50 g/mol |
| Exact Mass | 604.177291 g/mol |
| Topological Polar Surface Area (TPSA) | 102.00 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | 6.35 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 7 |
| Ferrocytochrome b-561 |
| 3-[18-(2-carboxyethyl)-3,7,8,13,17-pentamethyl-12-vinyl-porphyrin-21,23-diid-2-yl]propanoic acid |
| HMDB12947 |
![2D Structure of 3-[18-(2-Carboxyethyl)-3,7,8,13,17-pentamethyl-12-vinyl-porphyrin-21,23-diid-2-yl]propanoic acid](https://plantaedb.com/storage/docs/compounds/2023/07/3-18-2-carboxyethyl-3781317-pentamethyl-12-vinyl-porphyrin-2123-diid-2-ylpropanoic-acid.jpg "2D Structure of 3-[18-(2-Carboxyethyl)-3,7,8,13,17-pentamethyl-12-vinyl-porphyrin-21,23-diid-2-yl]propanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8533 | 85.33% |
| Caco-2 | - | 0.8238 | 82.38% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7376 | 73.76% |
| OATP2B1 inhibitior | - | 0.7128 | 71.28% |
| OATP1B1 inhibitior | - | 0.3469 | 34.69% |
| OATP1B3 inhibitior | + | 0.9334 | 93.34% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.9171 | 91.71% |
| P-glycoprotein inhibitior | + | 0.7279 | 72.79% |
| P-glycoprotein substrate | - | 0.6970 | 69.70% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 0.8052 | 80.52% |
| CYP2D6 substrate | - | 0.9002 | 90.02% |
| CYP3A4 inhibition | - | 0.8577 | 85.77% |
| CYP2C9 inhibition | + | 0.5981 | 59.81% |
| CYP2C19 inhibition | - | 0.8462 | 84.62% |
| CYP2D6 inhibition | - | 0.6662 | 66.62% |
| CYP1A2 inhibition | + | 0.8094 | 80.94% |
| CYP2C8 inhibition | + | 0.5905 | 59.05% |
| CYP inhibitory promiscuity | - | 0.8974 | 89.74% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8100 | 81.00% |
| Carcinogenicity (trinary) | Non-required | 0.5623 | 56.23% |
| Eye corrosion | - | 0.9804 | 98.04% |
| Eye irritation | - | 0.8373 | 83.73% |
| Skin irritation | - | 0.7475 | 74.75% |
| Skin corrosion | - | 0.9110 | 91.10% |
| Ames mutagenesis | - | 0.5637 | 56.37% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6944 | 69.44% |
| Micronuclear | - | 0.5500 | 55.00% |
| Hepatotoxicity | + | 0.6750 | 67.50% |
| skin sensitisation | - | 0.8345 | 83.45% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.9251 | 92.51% |
| Acute Oral Toxicity (c) | III | 0.5874 | 58.74% |
| Estrogen receptor binding | + | 0.8561 | 85.61% |
| Androgen receptor binding | + | 0.7124 | 71.24% |
| Thyroid receptor binding | + | 0.6152 | 61.52% |
| Glucocorticoid receptor binding | + | 0.6711 | 67.11% |
| Aromatase binding | + | 0.6695 | 66.95% |
| PPAR gamma | + | 0.6705 | 67.05% |
| Honey bee toxicity | - | 0.9103 | 91.03% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.7600 | 76.00% |
| Fish aquatic toxicity | + | 0.9471 | 94.71% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 94.39% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.46% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.19% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.91% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.89% | 96.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.95% | 90.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.77% | 95.56% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 82.56% | 89.34% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.62% | 96.09% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 80.31% | 95.17% |
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