Coproporphyrin III
| Internal ID | 4816ade2-dd28-4a0b-812a-bc0d901af173 |
| Taxonomy | Organoheterocyclic compounds > Tetrapyrroles and derivatives > Porphyrins |
| IUPAC Name | 3-[8,13,18-tris(2-carboxyethyl)-3,7,12,17-tetramethyl-21,24-dihydroporphyrin-2-yl]propanoic acid |
| SMILES (Canonical) | CC1=C(C2=CC3=C(C(=C(N3)C=C4C(=C(C(=N4)C=C5C(=C(C(=N5)C=C1N2)C)CCC(=O)O)C)CCC(=O)O)C)CCC(=O)O)CCC(=O)O |
| SMILES (Isomeric) | CC1=C(C2=CC3=C(C(=C(N3)C=C4C(=C(C(=N4)C=C5C(=C(C(=N5)C=C1N2)C)CCC(=O)O)C)CCC(=O)O)C)CCC(=O)O)CCC(=O)O |
| InChI | InChI=1S/C36H38N4O8/c1-17-21(5-9-33(41)42)29-14-27-19(3)22(6-10-34(43)44)30(39-27)15-28-20(4)24(8-12-36(47)48)32(40-28)16-31-23(7-11-35(45)46)18(2)26(38-31)13-25(17)37-29/h13-16,38,40H,5-12H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48) |
| InChI Key | XNBNKCLBGTWWSD-UHFFFAOYSA-N |
| Popularity | 950 references in papers |
| Molecular Formula | C36H38N4O8 |
| Molecular Weight | 654.70 g/mol |
| Exact Mass | 654.26896418 g/mol |
| Topological Polar Surface Area (TPSA) | 207.00 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 6.17 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 12 |
| 14643-66-4 |
| 21H,23H-Porphine-2,7,12,18-tetrapropanoic acid, 3,8,13,17-tetramethyl- |
| 3-[8,13,18-tris(2-carboxyethyl)-3,7,12,17-tetramethyl-21,24-dihydroporphyrin-2-yl]propanoic acid |
| 3,8,13,17-Tetramethyl-21H,23H-porphine-2,7,12,18-tetrapropanoic acid |
| Zinc coproporphyrin III |
| 3,8,13,17-tetramethylporphyrin-2,7,12,18-tetrapropanoic acid |
| Koproporphyrin |
| CoproporphyrinIII |
| 3,3',3'',3'''-(3,8,13,17-Tetramethylporphyrin-2,7,12,18-tetrayl)tetrapropanoic acid |
| Koproporphyrin III |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8171 | 81.71% |
| Caco-2 | - | 0.8269 | 82.69% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7281 | 72.81% |
| OATP2B1 inhibitior | - | 0.8543 | 85.43% |
| OATP1B1 inhibitior | - | 0.4640 | 46.40% |
| OATP1B3 inhibitior | + | 0.9466 | 94.66% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.9550 | 95.50% |
| P-glycoprotein inhibitior | + | 0.7565 | 75.65% |
| P-glycoprotein substrate | - | 0.8193 | 81.93% |
| CYP3A4 substrate | - | 0.5645 | 56.45% |
| CYP2C9 substrate | - | 0.8000 | 80.00% |
| CYP2D6 substrate | - | 0.8960 | 89.60% |
| CYP3A4 inhibition | - | 0.9092 | 90.92% |
| CYP2C9 inhibition | + | 0.8000 | 80.00% |
| CYP2C19 inhibition | - | 0.8716 | 87.16% |
| CYP2D6 inhibition | - | 0.7545 | 75.45% |
| CYP1A2 inhibition | + | 0.8730 | 87.30% |
| CYP2C8 inhibition | - | 0.6529 | 65.29% |
| CYP inhibitory promiscuity | - | 0.8056 | 80.56% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.5895 | 58.95% |
| Eye corrosion | - | 0.9890 | 98.90% |
| Eye irritation | - | 0.8409 | 84.09% |
| Skin irritation | - | 0.7919 | 79.19% |
| Skin corrosion | - | 0.9125 | 91.25% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7262 | 72.62% |
| Micronuclear | + | 0.5100 | 51.00% |
| Hepatotoxicity | + | 0.7625 | 76.25% |
| skin sensitisation | - | 0.8876 | 88.76% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.8410 | 84.10% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.8653 | 86.53% |
| Acute Oral Toxicity (c) | III | 0.5743 | 57.43% |
| Estrogen receptor binding | + | 0.7875 | 78.75% |
| Androgen receptor binding | + | 0.6835 | 68.35% |
| Thyroid receptor binding | + | 0.6123 | 61.23% |
| Glucocorticoid receptor binding | + | 0.6550 | 65.50% |
| Aromatase binding | + | 0.6397 | 63.97% |
| PPAR gamma | + | 0.6117 | 61.17% |
| Honey bee toxicity | - | 0.9738 | 97.38% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.8000 | 80.00% |
| Fish aquatic toxicity | + | 0.7788 | 77.88% |
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 | 95.55% | 98.95% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 91.05% | 97.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 90.97% | 83.82% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.39% | 99.17% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 89.31% | 96.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.03% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.53% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.34% | 99.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.78% | 94.73% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 83.47% | 97.21% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 81.64% | 94.62% |
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 | 114935 |
| LOTUS | LTS0155600 |
| wikiData | Q105331551 |