(4S)-5-methyl-4-[(Z)-pentadec-7-enyl]-3,4-dihydro-2H-pyrrole
| Internal ID | d9f976b1-06f7-4e28-a48a-dd5d759700a2 |
| Taxonomy | Organoheterocyclic compounds > Pyrrolines |
| IUPAC Name | (4S)-5-methyl-4-[(Z)-pentadec-7-enyl]-3,4-dihydro-2H-pyrrole |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H37N/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-17-18-21-19(20)2/h9-10,20H,3-8,11-18H2,1-2H3/b10-9-/t20-/m0/s1 |
| InChI Key | FWSSLXUYBRZUKY-QJRAZLAKSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H37N |
| Molecular Weight | 291.50 g/mol |
| Exact Mass | 291.292600184 g/mol |
| Topological Polar Surface Area (TPSA) | 12.40 Ų |
| XlogP | 7.00 |
| Atomic LogP (AlogP) | 6.72 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 13 |
| There are no found synonyms. |
![2D Structure of (4S)-5-methyl-4-[(Z)-pentadec-7-enyl]-3,4-dihydro-2H-pyrrole](https://plantaedb.com/storage/docs/compounds/2023/11/4s-5-methyl-4-z-pentadec-7-enyl-34-dihydro-2h-pyrrole.jpg "2D Structure of (4S)-5-methyl-4-[(Z)-pentadec-7-enyl]-3,4-dihydro-2H-pyrrole")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9920 | 99.20% |
| Caco-2 | + | 0.8567 | 85.67% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Lysosomes | 0.4346 | 43.46% |
| OATP2B1 inhibitior | - | 0.8491 | 84.91% |
| OATP1B1 inhibitior | + | 0.9048 | 90.48% |
| OATP1B3 inhibitior | + | 0.9421 | 94.21% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | + | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.6832 | 68.32% |
| P-glycoprotein inhibitior | - | 0.7406 | 74.06% |
| P-glycoprotein substrate | - | 0.7686 | 76.86% |
| CYP3A4 substrate | + | 0.5069 | 50.69% |
| CYP2C9 substrate | - | 0.7996 | 79.96% |
| CYP2D6 substrate | - | 0.8102 | 81.02% |
| CYP3A4 inhibition | - | 0.9607 | 96.07% |
| CYP2C9 inhibition | - | 0.8421 | 84.21% |
| CYP2C19 inhibition | - | 0.7373 | 73.73% |
| CYP2D6 inhibition | - | 0.6770 | 67.70% |
| CYP1A2 inhibition | + | 0.5313 | 53.13% |
| CYP2C8 inhibition | - | 0.7983 | 79.83% |
| CYP inhibitory promiscuity | - | 0.7755 | 77.55% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.5957 | 59.57% |
| Eye corrosion | + | 0.5219 | 52.19% |
| Eye irritation | + | 0.8426 | 84.26% |
| Skin irritation | + | 0.5293 | 52.93% |
| Skin corrosion | + | 0.6940 | 69.40% |
| Ames mutagenesis | - | 0.8037 | 80.37% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7877 | 78.77% |
| Micronuclear | - | 0.8900 | 89.00% |
| Hepatotoxicity | - | 0.5674 | 56.74% |
| skin sensitisation | - | 0.5955 | 59.55% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | - | 0.5222 | 52.22% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.7355 | 73.55% |
| Acute Oral Toxicity (c) | III | 0.6155 | 61.55% |
| Estrogen receptor binding | - | 0.5599 | 55.99% |
| Androgen receptor binding | - | 0.6622 | 66.22% |
| Thyroid receptor binding | + | 0.5971 | 59.71% |
| Glucocorticoid receptor binding | - | 0.6531 | 65.31% |
| Aromatase binding | - | 0.7272 | 72.72% |
| PPAR gamma | + | 0.6243 | 62.43% |
| Honey bee toxicity | - | 0.9842 | 98.42% |
| Biodegradation | + | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | + | 0.9353 | 93.53% |
| Fish aquatic toxicity | + | 0.9466 | 94.66% |
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 |
|---|---|---|---|---|
| CHEMBL240 | Q12809 | HERG | 98.41% | 89.76% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 94.87% | 89.63% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.17% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.21% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.15% | 98.95% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 89.04% | 92.08% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 87.32% | 100.00% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 86.73% | 91.81% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 86.61% | 90.24% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 85.09% | 90.08% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.25% | 97.09% |
| CHEMBL2664 | P23526 | Adenosylhomocysteinase | 80.51% | 86.67% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.47% | 93.56% |
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 | 163028765 |
| LOTUS | LTS0227164 |
| wikiData | Q105003561 |