Lascivol
| Internal ID | 1d051f40-205d-41ac-bb8f-2f23271acb87 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Glutamine and derivatives |
| IUPAC Name | (2S)-2-amino-5-[[(1R,2S)-1-[(3S,5S)-3,5-dimethoxy-2-methyl-6-oxocyclohexen-1-yl]-1-hydroxypropan-2-yl]amino]-5-oxopentanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H28N2O7/c1-8-11(25-3)7-12(26-4)16(22)14(8)15(21)9(2)19-13(20)6-5-10(18)17(23)24/h9-12,15,21H,5-7,18H2,1-4H3,(H,19,20)(H,23,24)/t9-,10-,11-,12-,15-/m0/s1 |
| InChI Key | WVTLJZPVEOVDLM-VSBZFQJLSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C17H28N2O7 |
| Molecular Weight | 372.40 g/mol |
| Exact Mass | 372.18965124 g/mol |
| Topological Polar Surface Area (TPSA) | 148.00 Ų |
| XlogP | -3.60 |
| Atomic LogP (AlogP) | -0.64 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 9 |
| 129421-88-1 |
| DTXSID40156151 |
| AKOS040752422 |
| HY-120735 |
| CS-0078949 |
| (2S)-2-amino-5-[[(1R,2S)-1-[(3S,5S)-3,5-dimethoxy-2-methyl-6-oxocyclohexen-1-yl]-1-hydroxypropan-2-yl]amino]-5-oxopentanoic acid |
| L-Glutamine, N-(2-(3,5-dimethoxy-2-methyl-6-oxo-1-cyclohexen-1-yl)-2-hydroxy-1-methylethyl)-, (3S-(1(1R*,2S*),3alpha,5beta))- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6810 | 68.10% |
| Caco-2 | - | 0.7217 | 72.17% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.6794 | 67.94% |
| OATP2B1 inhibitior | - | 0.8561 | 85.61% |
| OATP1B1 inhibitior | + | 0.9249 | 92.49% |
| OATP1B3 inhibitior | + | 0.9350 | 93.50% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.7822 | 78.22% |
| BSEP inhibitior | - | 0.9153 | 91.53% |
| P-glycoprotein inhibitior | - | 0.7173 | 71.73% |
| P-glycoprotein substrate | - | 0.5751 | 57.51% |
| CYP3A4 substrate | + | 0.5696 | 56.96% |
| CYP2C9 substrate | - | 0.7817 | 78.17% |
| CYP2D6 substrate | - | 0.8461 | 84.61% |
| CYP3A4 inhibition | - | 0.8424 | 84.24% |
| CYP2C9 inhibition | - | 0.8628 | 86.28% |
| CYP2C19 inhibition | - | 0.8709 | 87.09% |
| CYP2D6 inhibition | - | 0.9023 | 90.23% |
| CYP1A2 inhibition | - | 0.8932 | 89.32% |
| CYP2C8 inhibition | - | 0.8739 | 87.39% |
| CYP inhibitory promiscuity | - | 0.9585 | 95.85% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9343 | 93.43% |
| Carcinogenicity (trinary) | Non-required | 0.6367 | 63.67% |
| Eye corrosion | - | 0.9902 | 99.02% |
| Eye irritation | - | 0.9652 | 96.52% |
| Skin irritation | - | 0.7761 | 77.61% |
| Skin corrosion | - | 0.9374 | 93.74% |
| Ames mutagenesis | - | 0.6754 | 67.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6456 | 64.56% |
| Micronuclear | + | 0.7000 | 70.00% |
| Hepatotoxicity | + | 0.6711 | 67.11% |
| skin sensitisation | - | 0.8835 | 88.35% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.7154 | 71.54% |
| Acute Oral Toxicity (c) | III | 0.6309 | 63.09% |
| Estrogen receptor binding | - | 0.4944 | 49.44% |
| Androgen receptor binding | - | 0.5088 | 50.88% |
| Thyroid receptor binding | + | 0.5851 | 58.51% |
| Glucocorticoid receptor binding | + | 0.6481 | 64.81% |
| Aromatase binding | - | 0.6040 | 60.40% |
| PPAR gamma | - | 0.5863 | 58.63% |
| Honey bee toxicity | - | 0.8715 | 87.15% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.7700 | 77.00% |
| Fish aquatic toxicity | - | 0.5680 | 56.80% |
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 | 96.79% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.44% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.93% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.36% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.21% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.14% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.42% | 97.09% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 90.05% | 96.47% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 88.12% | 94.00% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 87.44% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.03% | 95.56% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 86.91% | 92.29% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.45% | 95.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.69% | 91.19% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.82% | 90.71% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.73% | 100.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 83.61% | 96.61% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.40% | 91.11% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.99% | 93.56% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.30% | 94.33% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 81.91% | 89.50% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.76% | 93.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.79% | 90.17% |
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 | 134823883 |
| LOTUS | LTS0166950 |
| wikiData | Q81977136 |