13-(2-Hydroxyethyl)-11-methyl-5-methylidene-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadecane-6,8-diol
| Internal ID | ef254965-58d2-4aaa-a601-0928835b8244 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Villanovane, atisane, trachylobane or helvifulvane diterpenoids > Atisane diterpenoids > Isoatisine-type diterpenoid alkaloids |
| IUPAC Name | 13-(2-hydroxyethyl)-11-methyl-5-methylidene-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadecane-6,8-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H35NO3/c1-14-15-4-7-22(19(14)26)17(10-15)21-6-3-5-20(2,16(21)11-18(22)25)12-23(13-21)8-9-24/h15-19,24-26H,1,3-13H2,2H3 |
| InChI Key | LAGBIQKFHSDYJZ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H35NO3 |
| Molecular Weight | 361.50 g/mol |
| Exact Mass | 361.26169398 g/mol |
| Topological Polar Surface Area (TPSA) | 63.90 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 2.19 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 13-(2-Hydroxyethyl)-11-methyl-5-methylidene-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadecane-6,8-diol](https://plantaedb.com/storage/docs/compounds/2023/11/0f7b87f0-7f71-11ee-b937-0fd733ca8c4e.jpg "2D Structure of 13-(2-Hydroxyethyl)-11-methyl-5-methylidene-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadecane-6,8-diol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9160 | 91.60% |
| Caco-2 | - | 0.5465 | 54.65% |
| Blood Brain Barrier | + | 0.7820 | 78.20% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Lysosomes | 0.6766 | 67.66% |
| OATP2B1 inhibitior | - | 0.8571 | 85.71% |
| OATP1B1 inhibitior | + | 0.9037 | 90.37% |
| OATP1B3 inhibitior | + | 0.9440 | 94.40% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6067 | 60.67% |
| BSEP inhibitior | - | 0.6360 | 63.60% |
| P-glycoprotein inhibitior | - | 0.8852 | 88.52% |
| P-glycoprotein substrate | - | 0.5389 | 53.89% |
| CYP3A4 substrate | + | 0.6461 | 64.61% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | + | 0.4512 | 45.12% |
| CYP3A4 inhibition | - | 0.8811 | 88.11% |
| CYP2C9 inhibition | - | 0.8437 | 84.37% |
| CYP2C19 inhibition | - | 0.8284 | 82.84% |
| CYP2D6 inhibition | - | 0.8238 | 82.38% |
| CYP1A2 inhibition | - | 0.8655 | 86.55% |
| CYP2C8 inhibition | - | 0.6694 | 66.94% |
| CYP inhibitory promiscuity | - | 0.9350 | 93.50% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5857 | 58.57% |
| Eye corrosion | - | 0.9786 | 97.86% |
| Eye irritation | - | 0.8409 | 84.09% |
| Skin irritation | - | 0.7033 | 70.33% |
| Skin corrosion | - | 0.8685 | 86.85% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8384 | 83.84% |
| Micronuclear | - | 0.6800 | 68.00% |
| Hepatotoxicity | - | 0.6101 | 61.01% |
| skin sensitisation | - | 0.8148 | 81.48% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | - | 0.8875 | 88.75% |
| Acute Oral Toxicity (c) | III | 0.6197 | 61.97% |
| Estrogen receptor binding | + | 0.7451 | 74.51% |
| Androgen receptor binding | + | 0.6126 | 61.26% |
| Thyroid receptor binding | + | 0.6572 | 65.72% |
| Glucocorticoid receptor binding | + | 0.6965 | 69.65% |
| Aromatase binding | + | 0.5963 | 59.63% |
| PPAR gamma | - | 0.5741 | 57.41% |
| Honey bee toxicity | - | 0.8553 | 85.53% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | - | 0.4763 | 47.63% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.58% | 97.25% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 96.80% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.89% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 94.10% | 95.93% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 92.68% | 98.46% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.90% | 98.95% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.02% | 94.75% |
| CHEMBL238 | Q01959 | Dopamine transporter | 89.65% | 95.88% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.67% | 97.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.01% | 82.69% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.64% | 100.00% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 84.48% | 98.10% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 83.68% | 90.24% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.67% | 95.89% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.43% | 91.11% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.99% | 95.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.77% | 100.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.20% | 91.07% |
| CHEMBL5646 | Q6L5J4 | FML2_HUMAN | 81.27% | 100.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 81.05% | 96.61% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 14604134 |
| LOTUS | LTS0266907 |
| wikiData | Q105148627 |