(1S,2R,5R,8R,9S,11R,13R,14R,15S,16R,17R,18S)-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecane-2,13,15-triol
| Internal ID | 282d5455-2473-49bb-920f-c0c921d90995 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Villanovane, atisane, trachylobane or helvifulvane diterpenoids > Atisane diterpenoids > Hetisine-type diterpenoid alkaloids |
| IUPAC Name | (1S,2R,5R,8R,9S,11R,13R,14R,15S,16R,17R,18S)-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecane-2,13,15-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H27NO3/c1-8-9-5-10-15-20-11(6-9)19(10,16(8)23)17(24)13-14(20)18(2,7-21(13)15)4-3-12(20)22/h9-17,22-24H,1,3-7H2,2H3/t9-,10+,11+,12+,13+,14+,15+,16+,17+,18-,19-,20-/m0/s1 |
| InChI Key | UINWMICHSUQODN-PDXCJZOUSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H27NO3 |
| Molecular Weight | 329.40 g/mol |
| Exact Mass | 329.19909372 g/mol |
| Topological Polar Surface Area (TPSA) | 63.90 Ų |
| XlogP | 0.50 |
| Atomic LogP (AlogP) | 0.76 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (1S,2R,5R,8R,9S,11R,13R,14R,15S,16R,17R,18S)-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecane-2,13,15-triol](https://plantaedb.com/storage/docs/compounds/2023/11/45abe470-81a8-11ee-8bfc-89a0d8d989ca.jpg "2D Structure of (1S,2R,5R,8R,9S,11R,13R,14R,15S,16R,17R,18S)-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecane-2,13,15-triol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9658 | 96.58% |
| Caco-2 | + | 0.4882 | 48.82% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Lysosomes | 0.5136 | 51.36% |
| OATP2B1 inhibitior | - | 0.8554 | 85.54% |
| OATP1B1 inhibitior | + | 0.9017 | 90.17% |
| OATP1B3 inhibitior | + | 0.9492 | 94.92% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7317 | 73.17% |
| BSEP inhibitior | - | 0.8356 | 83.56% |
| P-glycoprotein inhibitior | - | 0.9116 | 91.16% |
| P-glycoprotein substrate | - | 0.6543 | 65.43% |
| CYP3A4 substrate | + | 0.6447 | 64.47% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | + | 0.4643 | 46.43% |
| CYP3A4 inhibition | - | 0.9827 | 98.27% |
| CYP2C9 inhibition | - | 0.8495 | 84.95% |
| CYP2C19 inhibition | - | 0.7996 | 79.96% |
| CYP2D6 inhibition | - | 0.8551 | 85.51% |
| CYP1A2 inhibition | - | 0.8468 | 84.68% |
| CYP2C8 inhibition | - | 0.6372 | 63.72% |
| CYP inhibitory promiscuity | - | 0.8513 | 85.13% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5336 | 53.36% |
| Eye corrosion | - | 0.9845 | 98.45% |
| Eye irritation | - | 0.9052 | 90.52% |
| Skin irritation | - | 0.7263 | 72.63% |
| Skin corrosion | - | 0.8998 | 89.98% |
| Ames mutagenesis | - | 0.6428 | 64.28% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3659 | 36.59% |
| Micronuclear | + | 0.5500 | 55.00% |
| Hepatotoxicity | - | 0.5375 | 53.75% |
| skin sensitisation | - | 0.8167 | 81.67% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.9625 | 96.25% |
| Nephrotoxicity | + | 0.5193 | 51.93% |
| Acute Oral Toxicity (c) | III | 0.5270 | 52.70% |
| Estrogen receptor binding | + | 0.5897 | 58.97% |
| Androgen receptor binding | + | 0.6378 | 63.78% |
| Thyroid receptor binding | + | 0.6273 | 62.73% |
| Glucocorticoid receptor binding | + | 0.7452 | 74.52% |
| Aromatase binding | + | 0.6003 | 60.03% |
| PPAR gamma | - | 0.4850 | 48.50% |
| Honey bee toxicity | - | 0.7636 | 76.36% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.8503 | 85.03% |
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 | 96.28% | 97.25% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 95.86% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.27% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.46% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.53% | 97.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 88.82% | 95.93% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.34% | 100.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 86.30% | 96.43% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.83% | 82.69% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.47% | 95.89% |
| CHEMBL238 | Q01959 | Dopamine transporter | 82.03% | 95.88% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 81.78% | 90.24% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.63% | 93.03% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 81.03% | 95.58% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.53% | 95.50% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 80.32% | 91.03% |
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 | 163186925 |
| LOTUS | LTS0105079 |
| wikiData | Q105273497 |