[(1S,10S,11S,12S,13S,14R,15S)-14-acetyloxy-11-hydroxy-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadec-2-en-12-yl] 3-(4-hydroxy-3-methoxyphenyl)propanoate
| Internal ID | 83d86293-754a-49bd-9a8b-5b95b92ef89b |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | [(1S,10S,11S,12S,13S,14R,15S)-14-acetyloxy-11-hydroxy-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadec-2-en-12-yl] 3-(4-hydroxy-3-methoxyphenyl)propanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H37NO7/c1-16-15-28-19-6-4-12-29(28)13-5-7-20(28)25(33)27(24(19)26(16)35-17(2)30)36-23(32)11-9-18-8-10-21(31)22(14-18)34-3/h6,8,10,14,16,20,24-27,31,33H,4-5,7,9,11-13,15H2,1-3H3/t16-,20+,24-,25-,26+,27-,28+/m0/s1 |
| InChI Key | QKLBNMIUTTXAQN-CJPWSKMZSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C28H37NO7 |
| Molecular Weight | 499.60 g/mol |
| Exact Mass | 499.25700252 g/mol |
| Topological Polar Surface Area (TPSA) | 106.00 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 2.99 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of [(1S,10S,11S,12S,13S,14R,15S)-14-acetyloxy-11-hydroxy-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadec-2-en-12-yl] 3-(4-hydroxy-3-methoxyphenyl)propanoate](https://plantaedb.com/storage/docs/compounds/2023/11/01f60160-80aa-11ee-b40c-d919975288d3.jpg "2D Structure of [(1S,10S,11S,12S,13S,14R,15S)-14-acetyloxy-11-hydroxy-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadec-2-en-12-yl] 3-(4-hydroxy-3-methoxyphenyl)propanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8763 | 87.63% |
| Caco-2 | - | 0.7920 | 79.20% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.7880 | 78.80% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8687 | 86.87% |
| OATP1B3 inhibitior | + | 0.9091 | 90.91% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.9645 | 96.45% |
| P-glycoprotein inhibitior | + | 0.6979 | 69.79% |
| P-glycoprotein substrate | + | 0.7257 | 72.57% |
| CYP3A4 substrate | + | 0.6971 | 69.71% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | + | 0.4301 | 43.01% |
| CYP3A4 inhibition | - | 0.9582 | 95.82% |
| CYP2C9 inhibition | - | 0.8640 | 86.40% |
| CYP2C19 inhibition | - | 0.8747 | 87.47% |
| CYP2D6 inhibition | - | 0.8062 | 80.62% |
| CYP1A2 inhibition | - | 0.7661 | 76.61% |
| CYP2C8 inhibition | + | 0.8014 | 80.14% |
| CYP inhibitory promiscuity | - | 0.9433 | 94.33% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.4327 | 43.27% |
| Eye corrosion | - | 0.9893 | 98.93% |
| Eye irritation | - | 0.9569 | 95.69% |
| Skin irritation | - | 0.7596 | 75.96% |
| Skin corrosion | - | 0.9405 | 94.05% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6600 | 66.00% |
| Micronuclear | + | 0.6400 | 64.00% |
| Hepatotoxicity | - | 0.5342 | 53.42% |
| skin sensitisation | - | 0.8568 | 85.68% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.9022 | 90.22% |
| Acute Oral Toxicity (c) | III | 0.6068 | 60.68% |
| Estrogen receptor binding | + | 0.7239 | 72.39% |
| Androgen receptor binding | + | 0.6631 | 66.31% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.7832 | 78.32% |
| Aromatase binding | - | 0.5800 | 58.00% |
| PPAR gamma | + | 0.6564 | 65.64% |
| Honey bee toxicity | - | 0.7661 | 76.61% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5504 | 55.04% |
| Fish aquatic toxicity | + | 0.9204 | 92.04% |
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 | 99.54% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.26% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.87% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.53% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.40% | 97.25% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 95.75% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.49% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.13% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 90.99% | 90.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.78% | 95.56% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 88.68% | 92.94% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.67% | 94.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 86.82% | 100.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.72% | 98.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.56% | 89.00% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 84.91% | 91.03% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.73% | 92.62% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 84.41% | 99.18% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.70% | 92.50% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 83.22% | 89.62% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.80% | 97.09% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 81.91% | 99.15% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.06% | 94.33% |
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 | 163105669 |
| LOTUS | LTS0110469 |
| wikiData | Q105223179 |