13-O-methylviriditin
| Internal ID | fac995b5-8cef-4593-a72b-aa98a06dc9cd |
| Taxonomy | Organoheterocyclic compounds > Pyrrolidines > N-acylpyrrolidines |
| IUPAC Name | (2E,4E,6E)-1-[2-(hydroxymethyl)pyrrolidin-1-yl]-8-methoxy-6-methyldodeca-2,4,6-trien-1-one |
| SMILES (Canonical) | CCCCC(C=C(C)C=CC=CC(=O)N1CCCC1CO)OC |
| SMILES (Isomeric) | CCCCC(/C=C(\C)/C=C/C=C/C(=O)N1CCCC1CO)OC |
| InChI | InChI=1S/C19H31NO3/c1-4-5-11-18(23-3)14-16(2)9-6-7-12-19(22)20-13-8-10-17(20)15-21/h6-7,9,12,14,17-18,21H,4-5,8,10-11,13,15H2,1-3H3/b9-6+,12-7+,16-14+ |
| InChI Key | XSMAAHDDIFGBIA-UEGIDPSHSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C19H31NO3 |
| Molecular Weight | 321.50 g/mol |
| Exact Mass | 321.23039385 g/mol |
| Topological Polar Surface Area (TPSA) | 49.80 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 3.23 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 9 |
| 13-O-methylviriditin |
| CHEMBL486376 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9632 | 96.32% |
| Caco-2 | + | 0.8689 | 86.89% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6007 | 60.07% |
| OATP2B1 inhibitior | - | 0.8573 | 85.73% |
| OATP1B1 inhibitior | + | 0.9150 | 91.50% |
| OATP1B3 inhibitior | + | 0.9399 | 93.99% |
| MATE1 inhibitior | - | 0.8412 | 84.12% |
| OCT2 inhibitior | - | 0.6291 | 62.91% |
| BSEP inhibitior | + | 0.7174 | 71.74% |
| P-glycoprotein inhibitior | - | 0.8663 | 86.63% |
| P-glycoprotein substrate | + | 0.5527 | 55.27% |
| CYP3A4 substrate | + | 0.5883 | 58.83% |
| CYP2C9 substrate | - | 0.8071 | 80.71% |
| CYP2D6 substrate | - | 0.8848 | 88.48% |
| CYP3A4 inhibition | - | 0.6864 | 68.64% |
| CYP2C9 inhibition | - | 0.7908 | 79.08% |
| CYP2C19 inhibition | - | 0.7425 | 74.25% |
| CYP2D6 inhibition | - | 0.8178 | 81.78% |
| CYP1A2 inhibition | - | 0.7384 | 73.84% |
| CYP2C8 inhibition | - | 0.8065 | 80.65% |
| CYP inhibitory promiscuity | - | 0.6439 | 64.39% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.5971 | 59.71% |
| Eye corrosion | - | 0.9766 | 97.66% |
| Eye irritation | - | 0.9482 | 94.82% |
| Skin irritation | - | 0.7698 | 76.98% |
| Skin corrosion | - | 0.8381 | 83.81% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8123 | 81.23% |
| Micronuclear | - | 0.6600 | 66.00% |
| Hepatotoxicity | + | 0.6553 | 65.53% |
| skin sensitisation | - | 0.8684 | 86.84% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | - | 0.5000 | 50.00% |
| Mitochondrial toxicity | - | 0.5000 | 50.00% |
| Nephrotoxicity | + | 0.6468 | 64.68% |
| Acute Oral Toxicity (c) | III | 0.6428 | 64.28% |
| Estrogen receptor binding | - | 0.4877 | 48.77% |
| Androgen receptor binding | - | 0.6320 | 63.20% |
| Thyroid receptor binding | - | 0.5088 | 50.88% |
| Glucocorticoid receptor binding | - | 0.5209 | 52.09% |
| Aromatase binding | + | 0.5583 | 55.83% |
| PPAR gamma | - | 0.6876 | 68.76% |
| Honey bee toxicity | - | 0.9067 | 90.67% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5652 | 56.52% |
| Fish aquatic toxicity | - | 0.4816 | 48.16% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.20% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.16% | 98.95% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 93.54% | 96.95% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 93.47% | 99.18% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 93.25% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 92.94% | 91.19% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 90.83% | 91.81% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 89.72% | 95.50% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.52% | 93.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.25% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.83% | 99.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.65% | 97.09% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.86% | 95.89% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 87.10% | 98.10% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 86.23% | 92.86% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 85.94% | 96.03% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 84.73% | 97.47% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.51% | 94.33% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.02% | 92.50% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 83.13% | 82.38% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 83.03% | 97.21% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 83.02% | 98.33% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.66% | 97.25% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.49% | 100.00% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 81.99% | 98.75% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.86% | 95.89% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 80.79% | 94.66% |
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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| PubChem | 10591878 |
| LOTUS | LTS0020268 |
| wikiData | Q105341084 |