Lycophlegmine
| Internal ID | 1b8dfb77-9377-4038-9c36-b9191e1c0770 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (1S,4S,10S,13S,15R)-4-hydroxy-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadec-2-en-11-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H23NO2/c1-10-5-11-6-15(19)13-3-2-4-17-9-12(18)7-14(11)16(13,17)8-10/h7,10-13,18H,2-6,8-9H2,1H3/t10-,11+,12+,13-,16+/m1/s1 |
| InChI Key | SRCDVLQWMPMBLH-OHHDELOUSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C16H23NO2 |
| Molecular Weight | 261.36 g/mol |
| Exact Mass | 261.172878976 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 0.70 |
| Atomic LogP (AlogP) | 1.76 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| AKOS040752802 |
| 1,9-Ethanobenzo(i)quinolizin-14-one, 1,2,3,4,6,7,9,10,11,12-decahydro-7-hydroxy-11-methyl-, (1S,7S,9S,11R,12aS)- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9817 | 98.17% |
| Caco-2 | + | 0.7603 | 76.03% |
| Blood Brain Barrier | + | 0.7629 | 76.29% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.5516 | 55.16% |
| OATP2B1 inhibitior | - | 0.8547 | 85.47% |
| OATP1B1 inhibitior | + | 0.9110 | 91.10% |
| OATP1B3 inhibitior | + | 0.9568 | 95.68% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | + | 0.5500 | 55.00% |
| BSEP inhibitior | - | 0.7029 | 70.29% |
| P-glycoprotein inhibitior | - | 0.9271 | 92.71% |
| P-glycoprotein substrate | - | 0.5321 | 53.21% |
| CYP3A4 substrate | + | 0.5936 | 59.36% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | + | 0.4217 | 42.17% |
| CYP3A4 inhibition | - | 0.8760 | 87.60% |
| CYP2C9 inhibition | - | 0.8797 | 87.97% |
| CYP2C19 inhibition | - | 0.8516 | 85.16% |
| CYP2D6 inhibition | - | 0.6527 | 65.27% |
| CYP1A2 inhibition | - | 0.9066 | 90.66% |
| CYP2C8 inhibition | - | 0.9027 | 90.27% |
| CYP inhibitory promiscuity | - | 0.9562 | 95.62% |
| UGT catelyzed | + | 0.6362 | 63.62% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.4633 | 46.33% |
| Eye corrosion | - | 0.9814 | 98.14% |
| Eye irritation | - | 0.9059 | 90.59% |
| Skin irritation | - | 0.6642 | 66.42% |
| Skin corrosion | - | 0.8070 | 80.70% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4900 | 49.00% |
| Micronuclear | - | 0.6000 | 60.00% |
| Hepatotoxicity | + | 0.5875 | 58.75% |
| skin sensitisation | - | 0.7668 | 76.68% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.9750 | 97.50% |
| Nephrotoxicity | - | 0.6017 | 60.17% |
| Acute Oral Toxicity (c) | III | 0.6907 | 69.07% |
| Estrogen receptor binding | - | 0.7546 | 75.46% |
| Androgen receptor binding | + | 0.5849 | 58.49% |
| Thyroid receptor binding | + | 0.5453 | 54.53% |
| Glucocorticoid receptor binding | - | 0.5424 | 54.24% |
| Aromatase binding | - | 0.6985 | 69.85% |
| PPAR gamma | - | 0.7623 | 76.23% |
| Honey bee toxicity | - | 0.9182 | 91.82% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.7200 | 72.00% |
| Fish aquatic toxicity | - | 0.7723 | 77.23% |
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 | 95.92% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.68% | 97.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.04% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.73% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.86% | 95.89% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 88.86% | 92.94% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.41% | 97.25% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 87.95% | 94.78% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 87.80% | 96.77% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.31% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.21% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.54% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.15% | 100.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.05% | 93.04% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 81.72% | 90.24% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 81.60% | 94.66% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 81.36% | 97.05% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.04% | 100.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.97% | 93.00% |
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 | 5488730 |
| LOTUS | LTS0012159 |
| wikiData | Q105258897 |