3-[18-(2-carboxylatoethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-23H-porphyrin-21-id-2-yl]propanoate;iron(3+);hydrochloride
| Internal ID | d2a7254f-8060-4963-8467-bd22954d9aa8 |
| Taxonomy | Organoheterocyclic compounds > Tetrapyrroles and derivatives > Metallotetrapyrroles > Metalloporphyrins |
| IUPAC Name | 3-[18-(2-carboxylatoethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-23H-porphyrin-21-id-2-yl]propanoate;iron(3+);hydrochloride |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C34H34N4O4.ClH.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);1H;/q;;+3/p-3 |
| InChI Key | BTIJJDXEELBZFS-UHFFFAOYSA-K |
| Popularity | 4,660 references in papers |
| Molecular Formula | C34H32ClFeN4O4 |
| Molecular Weight | 651.90 g/mol |
| Exact Mass | 651.146144 g/mol |
| Topological Polar Surface Area (TPSA) | 123.00 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | 4.80 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 8 |
| 16009-13-5 |
| MFCD00010726 |
| BTIJJDXEELBZFS-KKXYAJQKSA-K |
| SAI_0012 |
| Chloro[3,3'-(3,7,12,17-tetramethyl-8,13-divinyl-2,18-porphyrindiyl-?2N22,N24)dipropanoato(2-)]iron |
![2D Structure of 3-[18-(2-carboxylatoethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-23H-porphyrin-21-id-2-yl]propanoate;iron(3+);hydrochloride](https://plantaedb.com/storage/docs/compounds/2023/07/0f39ca70-24c9-11ee-a175-999256806a79.jpg "2D Structure of 3-[18-(2-carboxylatoethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-23H-porphyrin-21-id-2-yl]propanoate;iron(3+);hydrochloride")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9259 | 92.59% |
| Caco-2 | - | 0.8399 | 83.99% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6798 | 67.98% |
| OATP2B1 inhibitior | - | 0.7125 | 71.25% |
| OATP1B1 inhibitior | - | 0.3833 | 38.33% |
| OATP1B3 inhibitior | + | 0.9358 | 93.58% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.9037 | 90.37% |
| P-glycoprotein inhibitior | + | 0.7504 | 75.04% |
| P-glycoprotein substrate | - | 0.5519 | 55.19% |
| CYP3A4 substrate | + | 0.5803 | 58.03% |
| CYP2C9 substrate | - | 0.8046 | 80.46% |
| CYP2D6 substrate | - | 0.9002 | 90.02% |
| CYP3A4 inhibition | - | 0.7496 | 74.96% |
| CYP2C9 inhibition | + | 0.5583 | 55.83% |
| CYP2C19 inhibition | - | 0.7065 | 70.65% |
| CYP2D6 inhibition | - | 0.7527 | 75.27% |
| CYP1A2 inhibition | + | 0.7086 | 70.86% |
| CYP2C8 inhibition | + | 0.7209 | 72.09% |
| CYP inhibitory promiscuity | - | 0.7115 | 71.15% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6900 | 69.00% |
| Carcinogenicity (trinary) | Non-required | 0.5420 | 54.20% |
| Eye corrosion | - | 0.9786 | 97.86% |
| Eye irritation | - | 0.8617 | 86.17% |
| Skin irritation | - | 0.7613 | 76.13% |
| Skin corrosion | - | 0.9029 | 90.29% |
| Ames mutagenesis | - | 0.5337 | 53.37% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7429 | 74.29% |
| Micronuclear | + | 0.5300 | 53.00% |
| Hepatotoxicity | + | 0.6875 | 68.75% |
| skin sensitisation | - | 0.8315 | 83.15% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.8967 | 89.67% |
| Acute Oral Toxicity (c) | III | 0.5696 | 56.96% |
| Estrogen receptor binding | + | 0.8907 | 89.07% |
| Androgen receptor binding | + | 0.6738 | 67.38% |
| Thyroid receptor binding | + | 0.6169 | 61.69% |
| Glucocorticoid receptor binding | + | 0.6793 | 67.93% |
| Aromatase binding | + | 0.6392 | 63.92% |
| PPAR gamma | + | 0.6623 | 66.23% |
| Honey bee toxicity | - | 0.8479 | 84.79% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.9788 | 97.88% |
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 | 94.38% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.78% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.86% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.66% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.07% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.30% | 96.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.92% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.91% | 96.09% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.94% | 96.95% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 85.36% | 98.59% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 83.46% | 97.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.84% | 93.03% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.67% | 96.90% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.40% | 90.71% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.21% | 99.23% |
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