Nitropyrrolin C
| Internal ID | 17db087d-7b4e-48fa-bc82-48cc4eba6dc9 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (2R,3R,6E)-3-chloro-3,7,11-trimethyl-1-(5-nitro-1H-pyrrol-3-yl)dodeca-6,10-dien-2-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H29ClN2O3/c1-14(2)7-5-8-15(3)9-6-10-19(4,20)17(23)11-16-12-18(21-13-16)22(24)25/h7,9,12-13,17,21,23H,5-6,8,10-11H2,1-4H3/b15-9+/t17-,19-/m1/s1 |
| InChI Key | LIQXVRBBAVQORU-AXTVGJDGSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C19H29ClN2O3 |
| Molecular Weight | 368.90 g/mol |
| Exact Mass | 368.1866705 g/mol |
| Topological Polar Surface Area (TPSA) | 81.80 Ų |
| XlogP | 5.50 |
| Atomic LogP (AlogP) | 5.30 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 10 |
| RefChem:166114 |
| (2R,3R,6E)-3-chloro-3,7,11-trimethyl-1-(5-nitro-1H-pyrrol-3-yl)dodeca-6,10-dien-2-ol |
| CHEMBL1651436 |
| CHEBI:70278 |
| Q27138618 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9853 | 98.53% |
| Caco-2 | - | 0.6021 | 60.21% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.4109 | 41.09% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8577 | 85.77% |
| OATP1B3 inhibitior | + | 0.9369 | 93.69% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.8973 | 89.73% |
| P-glycoprotein inhibitior | - | 0.6767 | 67.67% |
| P-glycoprotein substrate | - | 0.7590 | 75.90% |
| CYP3A4 substrate | + | 0.5829 | 58.29% |
| CYP2C9 substrate | - | 0.7878 | 78.78% |
| CYP2D6 substrate | - | 0.8104 | 81.04% |
| CYP3A4 inhibition | - | 0.5133 | 51.33% |
| CYP2C9 inhibition | - | 0.6739 | 67.39% |
| CYP2C19 inhibition | - | 0.5738 | 57.38% |
| CYP2D6 inhibition | - | 0.8256 | 82.56% |
| CYP1A2 inhibition | - | 0.6536 | 65.36% |
| CYP2C8 inhibition | - | 0.7241 | 72.41% |
| CYP inhibitory promiscuity | + | 0.8177 | 81.77% |
| UGT catelyzed | - | 0.5638 | 56.38% |
| Carcinogenicity (binary) | - | 0.6628 | 66.28% |
| Carcinogenicity (trinary) | Non-required | 0.4844 | 48.44% |
| Eye corrosion | - | 0.9753 | 97.53% |
| Eye irritation | - | 0.8792 | 87.92% |
| Skin irritation | - | 0.7459 | 74.59% |
| Skin corrosion | - | 0.9011 | 90.11% |
| Ames mutagenesis | + | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7211 | 72.11% |
| Micronuclear | + | 0.8800 | 88.00% |
| Hepatotoxicity | + | 0.5864 | 58.64% |
| skin sensitisation | - | 0.7995 | 79.95% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.6718 | 67.18% |
| Acute Oral Toxicity (c) | III | 0.5742 | 57.42% |
| Estrogen receptor binding | + | 0.7639 | 76.39% |
| Androgen receptor binding | - | 0.6609 | 66.09% |
| Thyroid receptor binding | + | 0.8027 | 80.27% |
| Glucocorticoid receptor binding | + | 0.6607 | 66.07% |
| Aromatase binding | + | 0.6715 | 67.15% |
| PPAR gamma | + | 0.7896 | 78.96% |
| Honey bee toxicity | - | 0.7681 | 76.81% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9526 | 95.26% |
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 | 97.89% | 98.95% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 96.53% | 92.08% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 95.30% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.87% | 94.45% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 93.53% | 92.68% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 93.22% | 89.34% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 92.57% | 92.88% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.71% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.87% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.51% | 86.33% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 88.33% | 93.18% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.60% | 96.95% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 83.77% | 92.29% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.00% | 93.03% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.31% | 91.11% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.07% | 91.24% |
| CHEMBL3902 | P09211 | Glutathione S-transferase Pi | 80.97% | 93.81% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.94% | 90.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 50908453 |
| LOTUS | LTS0144500 |
| wikiData | Q27138618 |