[(2S,3S,4aS,5R,8aR)-2-methyl-5-[(1E,3E)-octa-1,3-dienyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-3-yl] 2-hydroxyacetate
| Internal ID | d4836a23-644f-4739-a45b-407c6e0c08e9 |
| Taxonomy | Organoheterocyclic compounds > Quinolidines |
| IUPAC Name | [(2S,3S,4aS,5R,8aR)-2-methyl-5-[(1E,3E)-octa-1,3-dienyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-3-yl] 2-hydroxyacetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H33NO3/c1-3-4-5-6-7-8-10-16-11-9-12-18-17(16)13-19(15(2)21-18)24-20(23)14-22/h6-8,10,15-19,21-22H,3-5,9,11-14H2,1-2H3/b7-6+,10-8+/t15-,16-,17-,18+,19-/m0/s1 |
| InChI Key | LKGPEPDNXJHRDO-FSBXMUKKSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H33NO3 |
| Molecular Weight | 335.50 g/mol |
| Exact Mass | 335.24604391 g/mol |
| Topological Polar Surface Area (TPSA) | 58.60 Ų |
| XlogP | 4.30 |
| Atomic LogP (AlogP) | 3.36 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of [(2S,3S,4aS,5R,8aR)-2-methyl-5-[(1E,3E)-octa-1,3-dienyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-3-yl] 2-hydroxyacetate](https://plantaedb.com/storage/docs/compounds/2023/11/95b8a990-8627-11ee-9009-8f52e91dacbc.jpg "2D Structure of [(2S,3S,4aS,5R,8aR)-2-methyl-5-[(1E,3E)-octa-1,3-dienyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-3-yl] 2-hydroxyacetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9888 | 98.88% |
| Caco-2 | + | 0.6051 | 60.51% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.6895 | 68.95% |
| OATP2B1 inhibitior | - | 0.8587 | 85.87% |
| OATP1B1 inhibitior | + | 0.8552 | 85.52% |
| OATP1B3 inhibitior | + | 0.9380 | 93.80% |
| MATE1 inhibitior | - | 0.9412 | 94.12% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | - | 0.6913 | 69.13% |
| P-glycoprotein inhibitior | - | 0.6706 | 67.06% |
| P-glycoprotein substrate | + | 0.5376 | 53.76% |
| CYP3A4 substrate | + | 0.6321 | 63.21% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7949 | 79.49% |
| CYP3A4 inhibition | + | 0.5202 | 52.02% |
| CYP2C9 inhibition | - | 0.8758 | 87.58% |
| CYP2C19 inhibition | - | 0.7143 | 71.43% |
| CYP2D6 inhibition | - | 0.7837 | 78.37% |
| CYP1A2 inhibition | - | 0.7252 | 72.52% |
| CYP2C8 inhibition | - | 0.5776 | 57.76% |
| CYP inhibitory promiscuity | - | 0.6504 | 65.04% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.7238 | 72.38% |
| Eye corrosion | - | 0.9905 | 99.05% |
| Eye irritation | - | 0.9963 | 99.63% |
| Skin irritation | - | 0.7106 | 71.06% |
| Skin corrosion | - | 0.9388 | 93.88% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8090 | 80.90% |
| Micronuclear | - | 0.6200 | 62.00% |
| Hepatotoxicity | - | 0.5125 | 51.25% |
| skin sensitisation | - | 0.8649 | 86.49% |
| Respiratory toxicity | - | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | + | 0.4624 | 46.24% |
| Acute Oral Toxicity (c) | III | 0.6682 | 66.82% |
| Estrogen receptor binding | + | 0.7002 | 70.02% |
| Androgen receptor binding | - | 0.4913 | 49.13% |
| Thyroid receptor binding | - | 0.5136 | 51.36% |
| Glucocorticoid receptor binding | + | 0.6549 | 65.49% |
| Aromatase binding | + | 0.5713 | 57.13% |
| PPAR gamma | - | 0.5117 | 51.17% |
| Honey bee toxicity | - | 0.9220 | 92.20% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.5398 | 53.98% |
| Fish aquatic toxicity | + | 0.7560 | 75.60% |
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 | 97.53% | 96.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 94.53% | 97.79% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.51% | 97.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.30% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.22% | 98.95% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 89.78% | 100.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 88.24% | 96.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.79% | 91.19% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 87.41% | 91.81% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.13% | 93.56% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 87.03% | 95.50% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 86.51% | 92.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 85.84% | 94.33% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.69% | 97.25% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.94% | 96.47% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 82.93% | 92.88% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 81.75% | 95.71% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 81.50% | 91.71% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.37% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.26% | 95.56% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.13% | 92.94% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 80.00% | 95.36% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162952912 |
| LOTUS | LTS0258783 |
| wikiData | Q105153053 |