Villatamine A
| Internal ID | 817283ed-2985-420b-9d2a-21e47bd1ac3b |
| Taxonomy | Organoheterocyclic compounds > Pyrrolidines > N-alkylpyrrolidines |
| IUPAC Name | (2S)-2-[(5E,7E)-dodeca-5,7-dien-3-ynyl]-1-ethylpyrrolidine |
| SMILES (Canonical) | CCCCC=CC=CC#CCCC1CCCN1CC |
| SMILES (Isomeric) | CCCC/C=C/C=C/C#CCC[C@H]1CCCN1CC |
| InChI | InChI=1S/C18H29N/c1-3-5-6-7-8-9-10-11-12-13-15-18-16-14-17-19(18)4-2/h7-10,18H,3-6,13-17H2,1-2H3/b8-7+,10-9+/t18-/m0/s1 |
| InChI Key | ZCJUZWLIHYUVKF-BFPXWSBVSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C18H29N |
| Molecular Weight | 259.40 g/mol |
| Exact Mass | 259.229999929 g/mol |
| Topological Polar Surface Area (TPSA) | 3.20 Ų |
| XlogP | 5.40 |
| Atomic LogP (AlogP) | 4.56 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9723 | 97.23% |
| Caco-2 | + | 0.8978 | 89.78% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Lysosomes | 0.6157 | 61.57% |
| OATP2B1 inhibitior | - | 0.8518 | 85.18% |
| OATP1B1 inhibitior | + | 0.8590 | 85.90% |
| OATP1B3 inhibitior | + | 0.9442 | 94.42% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.5250 | 52.50% |
| BSEP inhibitior | - | 0.4622 | 46.22% |
| P-glycoprotein inhibitior | - | 0.8536 | 85.36% |
| P-glycoprotein substrate | - | 0.5659 | 56.59% |
| CYP3A4 substrate | + | 0.5062 | 50.62% |
| CYP2C9 substrate | + | 0.6147 | 61.47% |
| CYP2D6 substrate | + | 0.4211 | 42.11% |
| CYP3A4 inhibition | - | 0.9471 | 94.71% |
| CYP2C9 inhibition | - | 0.8643 | 86.43% |
| CYP2C19 inhibition | - | 0.6232 | 62.32% |
| CYP2D6 inhibition | - | 0.7065 | 70.65% |
| CYP1A2 inhibition | - | 0.6166 | 61.66% |
| CYP2C8 inhibition | - | 0.7333 | 73.33% |
| CYP inhibitory promiscuity | - | 0.7742 | 77.42% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.5406 | 54.06% |
| Eye corrosion | + | 0.5350 | 53.50% |
| Eye irritation | - | 0.8516 | 85.16% |
| Skin irritation | + | 0.5000 | 50.00% |
| Skin corrosion | + | 0.6392 | 63.92% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8229 | 82.29% |
| Micronuclear | - | 0.8800 | 88.00% |
| Hepatotoxicity | + | 0.5518 | 55.18% |
| skin sensitisation | - | 0.8889 | 88.89% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.5222 | 52.22% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.5918 | 59.18% |
| Acute Oral Toxicity (c) | III | 0.5174 | 51.74% |
| Estrogen receptor binding | - | 0.5480 | 54.80% |
| Androgen receptor binding | - | 0.6192 | 61.92% |
| Thyroid receptor binding | + | 0.6423 | 64.23% |
| Glucocorticoid receptor binding | - | 0.5537 | 55.37% |
| Aromatase binding | - | 0.5549 | 55.49% |
| PPAR gamma | - | 0.5000 | 50.00% |
| Honey bee toxicity | - | 0.8814 | 88.14% |
| Biodegradation | + | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | + | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9342 | 93.42% |
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 |
|---|---|---|---|---|
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 97.17% | 95.58% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.68% | 98.95% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 95.56% | 99.18% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 95.06% | 89.63% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.67% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.67% | 96.09% |
| CHEMBL228 | P31645 | Serotonin transporter | 93.10% | 95.51% |
| CHEMBL3227 | P41594 | Metabotropic glutamate receptor 5 | 91.59% | 96.42% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 91.57% | 91.81% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 91.40% | 96.38% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 90.40% | 90.24% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 89.98% | 82.38% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.33% | 90.17% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 88.05% | 95.50% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 87.34% | 100.00% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 86.64% | 92.86% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.51% | 95.89% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.84% | 92.94% |
| CHEMBL2916 | O14746 | Telomerase reverse transcriptase | 85.72% | 90.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.15% | 97.09% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 85.05% | 98.33% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 83.09% | 95.36% |
| CHEMBL3012 | Q13946 | Phosphodiesterase 7A | 83.05% | 99.29% |
| CHEMBL1978 | P11511 | Cytochrome P450 19A1 | 82.73% | 91.76% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.66% | 96.43% |
| CHEMBL264 | Q9Y5N1 | Histamine H3 receptor | 82.28% | 91.43% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 82.14% | 95.17% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 82.12% | 97.50% |
| CHEMBL2730 | P21980 | Protein-glutamine gamma-glutamyltransferase | 81.32% | 92.38% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.30% | 93.56% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 81.16% | 97.79% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 81.03% | 97.47% |
| CHEMBL2487 | P05067 | Beta amyloid A4 protein | 80.01% | 96.74% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 80.00% | 91.03% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 44470885 |
| LOTUS | LTS0040973 |
| wikiData | Q104403729 |