Precorrin-2
| Internal ID | d9bf6385-a6db-4d56-94d2-d8f2794bd7f6 |
| Taxonomy | Organoheterocyclic compounds > Tetrapyrroles and derivatives |
| IUPAC Name | 3-[(1Z,2S,3S,4Z,15Z,17S,18S)-8,12,17-tris(2-carboxyethyl)-3,7,13,18-tetrakis(carboxymethyl)-3,18-dimethyl-2,10,17,21,22,23-hexahydroporphyrin-2-yl]propanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C42H48N4O16/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29/h14-16,23-24,43-44,46H,3-13,17-18H2,1-2H3,(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)/b29-14-,30-16-,31-15-/t23-,24-,41+,42+/m1/s1 |
| InChI Key | CSWLXNNNLVVXKD-ZIBVGKFXSA-N |
| Popularity | 21 references in papers |
| Molecular Formula | C42H48N4O16 |
| Molecular Weight | 864.80 g/mol |
| Exact Mass | 864.30653146 g/mol |
| Topological Polar Surface Area (TPSA) | 354.00 Ų |
| XlogP | -0.10 |
| Atomic LogP (AlogP) | 3.78 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 11 |
| Rotatable Bonds | 20 |
| precorrin-2 |
| 15,23-Dihydrosirohydrochlorin |
| dihydrosirohydrochlorin |
| 82542-92-5 |
| 3,3',3'',3'''-[(7S,8S,12S,13S)-3,8,13,17-tetrakis(carboxymethyl)-8,13-dimethyl-7,8,12,13,20,24-hexahydroporphyrin-2,7,12,18-tetrayl]tetrapropanoic acid |
| CHEBI:50602 |
| 2,18-tetrayl]tetrapropanoic acid |
| 3-[(1Z,2S,3S,4Z,15Z,17S,18S)-8,12,17-tris(2-carboxyethyl)-3,7,13,18-tetrakis(carboxymethyl)-3,18-dimethyl-2,10,17,21,22,23-hexahydroporphyrin-2-yl]propanoic acid |
| C02463 |
| 3,3',3'',3'''-[(7S,8S,12S,13S)-3,8,13,17-tetrakis(carboxymethyl)-8,13-dimethyl-7,8,12,13,20,24-hexahydroporphyrin-2,7,1 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8995 | 89.95% |
| Caco-2 | - | 0.8600 | 86.00% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.7405 | 74.05% |
| OATP2B1 inhibitior | - | 0.7153 | 71.53% |
| OATP1B1 inhibitior | + | 0.7864 | 78.64% |
| OATP1B3 inhibitior | + | 0.9150 | 91.50% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.9392 | 93.92% |
| P-glycoprotein inhibitior | + | 0.7388 | 73.88% |
| P-glycoprotein substrate | + | 0.5341 | 53.41% |
| CYP3A4 substrate | + | 0.6354 | 63.54% |
| CYP2C9 substrate | - | 0.6035 | 60.35% |
| CYP2D6 substrate | - | 0.8525 | 85.25% |
| CYP3A4 inhibition | - | 0.9169 | 91.69% |
| CYP2C9 inhibition | - | 0.6205 | 62.05% |
| CYP2C19 inhibition | - | 0.8268 | 82.68% |
| CYP2D6 inhibition | - | 0.8702 | 87.02% |
| CYP1A2 inhibition | - | 0.5073 | 50.73% |
| CYP2C8 inhibition | + | 0.6404 | 64.04% |
| CYP inhibitory promiscuity | - | 0.8833 | 88.33% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8300 | 83.00% |
| Carcinogenicity (trinary) | Non-required | 0.6188 | 61.88% |
| Eye corrosion | - | 0.9842 | 98.42% |
| Eye irritation | - | 0.9009 | 90.09% |
| Skin irritation | - | 0.7485 | 74.85% |
| Skin corrosion | - | 0.9212 | 92.12% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6466 | 64.66% |
| Micronuclear | + | 0.5400 | 54.00% |
| Hepatotoxicity | + | 0.5750 | 57.50% |
| skin sensitisation | - | 0.8180 | 81.80% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.7944 | 79.44% |
| Acute Oral Toxicity (c) | III | 0.5589 | 55.89% |
| Estrogen receptor binding | + | 0.7790 | 77.90% |
| Androgen receptor binding | + | 0.7243 | 72.43% |
| Thyroid receptor binding | + | 0.5832 | 58.32% |
| Glucocorticoid receptor binding | + | 0.6634 | 66.34% |
| Aromatase binding | + | 0.6438 | 64.38% |
| PPAR gamma | + | 0.6941 | 69.41% |
| Honey bee toxicity | - | 0.8655 | 86.55% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.8000 | 80.00% |
| Fish aquatic toxicity | + | 0.9893 | 98.93% |
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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.66% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.16% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.34% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.02% | 97.25% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.87% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.47% | 94.45% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 91.43% | 89.63% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.31% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.95% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.78% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.37% | 86.33% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 85.14% | 94.62% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 82.93% | 89.34% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.85% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 5280516 |
| LOTUS | LTS0243148 |
| wikiData | Q104969629 |