Precorrin-1
| Internal ID | a6fa21ad-89db-4df3-a4d6-abf689aa1e46 |
| Taxonomy | Organoheterocyclic compounds > Tetrapyrroles and derivatives |
| IUPAC Name | 3-[(2S,3S,4Z)-8,12,17-tris(2-carboxyethyl)-3,7,13,18-tetrakis(carboxymethyl)-3-methyl-10,15,20,22,23,24-hexahydro-2H-porphyrin-2-yl]propanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C41H46N4O16/c1-41(17-40(60)61)24(5-9-36(52)53)31-15-29-22(11-38(56)57)19(3-7-34(48)49)27(43-29)14-28-21(10-37(54)55)18(2-6-33(46)47)25(42-28)13-26-20(4-8-35(50)51)23(12-39(58)59)30(44-26)16-32(41)45-31/h16,24,42-44H,2-15,17H2,1H3,(H,46,47)(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)/b32-16-/t24-,41+/m1/s1 |
| InChI Key | CJLVUWULFKHGFB-NZCAJUPMSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C41H46N4O16 |
| Molecular Weight | 850.80 g/mol |
| Exact Mass | 850.29088139 g/mol |
| Topological Polar Surface Area (TPSA) | 358.00 Ų |
| XlogP | -0.40 |
| Atomic LogP (AlogP) | 3.10 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 11 |
| Rotatable Bonds | 20 |
| Precorrin 1 |
| 3,3',3'',3'''-[(12S,13S)-3,8,13,17-tetrakis(carboxymethyl)-13-methyl-5,10,12,13,20,24-hexahydroporphyrin-2,7,12,18-tetrayl]tetrapropanoic acid |
| CHEBI:52469 |
| DTXSID301343301 |
| Q27123460 |
| 3-[(2S,3S,4Z)-8,12,17-tris(2-carboxyethyl)-3,7,13,18-tetrakis(carboxymethyl)-3-methyl-10,15,20,22,23,24-hexahydro-2H-porphyrin-2-yl]propanoic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8961 | 89.61% |
| Caco-2 | - | 0.8567 | 85.67% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.7411 | 74.11% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8082 | 80.82% |
| OATP1B3 inhibitior | + | 0.9185 | 91.85% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.9080 | 90.80% |
| P-glycoprotein inhibitior | + | 0.7002 | 70.02% |
| P-glycoprotein substrate | + | 0.5000 | 50.00% |
| CYP3A4 substrate | + | 0.6042 | 60.42% |
| CYP2C9 substrate | + | 0.5918 | 59.18% |
| CYP2D6 substrate | - | 0.8753 | 87.53% |
| CYP3A4 inhibition | - | 0.9080 | 90.80% |
| CYP2C9 inhibition | - | 0.6476 | 64.76% |
| CYP2C19 inhibition | - | 0.8272 | 82.72% |
| CYP2D6 inhibition | - | 0.8782 | 87.82% |
| CYP1A2 inhibition | - | 0.5227 | 52.27% |
| CYP2C8 inhibition | + | 0.5509 | 55.09% |
| CYP inhibitory promiscuity | - | 0.8890 | 88.90% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.6177 | 61.77% |
| Eye corrosion | - | 0.9843 | 98.43% |
| Eye irritation | - | 0.8874 | 88.74% |
| Skin irritation | - | 0.7420 | 74.20% |
| Skin corrosion | - | 0.9177 | 91.77% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4060 | 40.60% |
| Micronuclear | + | 0.5300 | 53.00% |
| Hepatotoxicity | + | 0.6000 | 60.00% |
| skin sensitisation | - | 0.8218 | 82.18% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.8647 | 86.47% |
| Acute Oral Toxicity (c) | III | 0.5792 | 57.92% |
| Estrogen receptor binding | + | 0.7626 | 76.26% |
| Androgen receptor binding | + | 0.6776 | 67.76% |
| Thyroid receptor binding | + | 0.5243 | 52.43% |
| Glucocorticoid receptor binding | + | 0.6090 | 60.90% |
| Aromatase binding | + | 0.6633 | 66.33% |
| PPAR gamma | + | 0.6254 | 62.54% |
| Honey bee toxicity | - | 0.9036 | 90.36% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.8200 | 82.00% |
| Fish aquatic toxicity | + | 0.9873 | 98.73% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 97.64% | 83.82% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.98% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.86% | 96.09% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 94.88% | 89.63% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.32% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.80% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.79% | 85.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.67% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.55% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.93% | 91.11% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 84.37% | 94.45% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 81.70% | 97.28% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.55% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 11954200 |
| LOTUS | LTS0232587 |
| wikiData | Q27123460 |