15-Hydroxy-13-methoxy-3,15-dimethyl-6-(6-methylhepta-3,5-dien-2-yl)-12-azatetracyclo[8.5.1.03,7.013,16]hexadec-9-en-11-one
| Internal ID | 47bcd1a7-f897-4163-b0a0-6a7bbfa30bfa |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 15-hydroxy-13-methoxy-3,15-dimethyl-6-(6-methylhepta-3,5-dien-2-yl)-12-azatetracyclo[8.5.1.03,7.013,16]hexadec-9-en-11-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H39NO3/c1-16(2)8-7-9-17(3)18-12-13-24(4)14-21-22-19(10-11-20(18)24)23(28)27-26(22,30-6)15-25(21,5)29/h7-10,17-18,20-22,29H,11-15H2,1-6H3,(H,27,28) |
| InChI Key | VQIAIGUFXCMWQU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H39NO3 |
| Molecular Weight | 413.60 g/mol |
| Exact Mass | 413.29299411 g/mol |
| Topological Polar Surface Area (TPSA) | 58.60 Ų |
| XlogP | 5.00 |
| Atomic LogP (AlogP) | 4.76 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 15-Hydroxy-13-methoxy-3,15-dimethyl-6-(6-methylhepta-3,5-dien-2-yl)-12-azatetracyclo[8.5.1.03,7.013,16]hexadec-9-en-11-one](https://plantaedb.com/storage/docs/compounds/2023/11/da2f2dd0-7ed8-11ee-b785-11f817ff5554.jpg "2D Structure of 15-Hydroxy-13-methoxy-3,15-dimethyl-6-(6-methylhepta-3,5-dien-2-yl)-12-azatetracyclo[8.5.1.03,7.013,16]hexadec-9-en-11-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9933 | 99.33% |
| Caco-2 | + | 0.4894 | 48.94% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.6835 | 68.35% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8744 | 87.44% |
| OATP1B3 inhibitior | + | 0.9408 | 94.08% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.5000 | 50.00% |
| BSEP inhibitior | + | 0.7820 | 78.20% |
| P-glycoprotein inhibitior | + | 0.5848 | 58.48% |
| P-glycoprotein substrate | + | 0.5657 | 56.57% |
| CYP3A4 substrate | + | 0.6801 | 68.01% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9014 | 90.14% |
| CYP3A4 inhibition | - | 0.9539 | 95.39% |
| CYP2C9 inhibition | - | 0.6902 | 69.02% |
| CYP2C19 inhibition | - | 0.7378 | 73.78% |
| CYP2D6 inhibition | - | 0.9040 | 90.40% |
| CYP1A2 inhibition | - | 0.6990 | 69.90% |
| CYP2C8 inhibition | - | 0.6291 | 62.91% |
| CYP inhibitory promiscuity | - | 0.7188 | 71.88% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5376 | 53.76% |
| Eye corrosion | - | 0.9847 | 98.47% |
| Eye irritation | - | 0.9760 | 97.60% |
| Skin irritation | - | 0.7339 | 73.39% |
| Skin corrosion | - | 0.9141 | 91.41% |
| Ames mutagenesis | - | 0.5170 | 51.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8601 | 86.01% |
| Micronuclear | - | 0.5700 | 57.00% |
| Hepatotoxicity | + | 0.6000 | 60.00% |
| skin sensitisation | - | 0.8383 | 83.83% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | + | 0.5151 | 51.51% |
| Acute Oral Toxicity (c) | III | 0.4708 | 47.08% |
| Estrogen receptor binding | + | 0.8710 | 87.10% |
| Androgen receptor binding | + | 0.6737 | 67.37% |
| Thyroid receptor binding | + | 0.7495 | 74.95% |
| Glucocorticoid receptor binding | + | 0.7601 | 76.01% |
| Aromatase binding | + | 0.7755 | 77.55% |
| PPAR gamma | + | 0.6619 | 66.19% |
| Honey bee toxicity | - | 0.5799 | 57.99% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | - | 0.3767 | 37.67% |
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 |
|---|---|---|---|---|
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 98.73% | 94.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.22% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.12% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.81% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.26% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.10% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.05% | 98.95% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 90.99% | 85.30% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.99% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.46% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.33% | 95.89% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 87.32% | 98.03% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.00% | 85.14% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 86.96% | 92.88% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.95% | 89.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 85.29% | 93.03% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 85.01% | 93.04% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 84.80% | 91.03% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.19% | 91.07% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 82.12% | 95.71% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.56% | 99.23% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.53% | 100.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.87% | 96.43% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.81% | 97.14% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 80.51% | 92.97% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.31% | 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 | 162877218 |
| LOTUS | LTS0050956 |
| wikiData | Q104199689 |