(12,14-Diacetyloxy-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadecan-11-yl) 3-(4-hydroxy-3-methoxyphenyl)propanoate
| Internal ID | 31a13d5b-740c-49f6-b1ad-bf301ed94363 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (12,14-diacetyloxy-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadecan-11-yl) 3-(4-hydroxy-3-methoxyphenyl)propanoate |
| SMILES (Canonical) | CC1CC23C4CCCN2CCCC3C(C(C4C1OC(=O)C)OC(=O)C)OC(=O)CCC5=CC(=C(C=C5)O)OC |
| SMILES (Isomeric) | CC1CC23C4CCCN2CCCC3C(C(C4C1OC(=O)C)OC(=O)C)OC(=O)CCC5=CC(=C(C=C5)O)OC |
| InChI | InChI=1S/C30H41NO8/c1-17-16-30-21-7-5-13-31(30)14-6-8-22(30)28(29(38-19(3)33)26(21)27(17)37-18(2)32)39-25(35)12-10-20-9-11-23(34)24(15-20)36-4/h9,11,15,17,21-22,26-29,34H,5-8,10,12-14,16H2,1-4H3 |
| InChI Key | PBYMARWOXNZTME-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H41NO8 |
| Molecular Weight | 543.60 g/mol |
| Exact Mass | 543.28321727 g/mol |
| Topological Polar Surface Area (TPSA) | 112.00 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 3.64 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of (12,14-Diacetyloxy-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadecan-11-yl) 3-(4-hydroxy-3-methoxyphenyl)propanoate](https://plantaedb.com/storage/docs/compounds/2023/11/43feb310-845d-11ee-a607-5b3753fb2fde.jpg "2D Structure of (12,14-Diacetyloxy-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadecan-11-yl) 3-(4-hydroxy-3-methoxyphenyl)propanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8125 | 81.25% |
| Caco-2 | - | 0.7744 | 77.44% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.7919 | 79.19% |
| OATP2B1 inhibitior | - | 0.8582 | 85.82% |
| OATP1B1 inhibitior | + | 0.8745 | 87.45% |
| OATP1B3 inhibitior | + | 0.9222 | 92.22% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.9612 | 96.12% |
| P-glycoprotein inhibitior | + | 0.8205 | 82.05% |
| P-glycoprotein substrate | + | 0.6377 | 63.77% |
| CYP3A4 substrate | + | 0.6873 | 68.73% |
| CYP2C9 substrate | - | 0.8100 | 81.00% |
| CYP2D6 substrate | + | 0.4768 | 47.68% |
| CYP3A4 inhibition | - | 0.8857 | 88.57% |
| CYP2C9 inhibition | - | 0.9297 | 92.97% |
| CYP2C19 inhibition | - | 0.9011 | 90.11% |
| CYP2D6 inhibition | - | 0.7394 | 73.94% |
| CYP1A2 inhibition | - | 0.8382 | 83.82% |
| CYP2C8 inhibition | + | 0.7490 | 74.90% |
| CYP inhibitory promiscuity | - | 0.9574 | 95.74% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5678 | 56.78% |
| Eye corrosion | - | 0.9925 | 99.25% |
| Eye irritation | - | 0.9431 | 94.31% |
| Skin irritation | - | 0.8084 | 80.84% |
| Skin corrosion | - | 0.9546 | 95.46% |
| Ames mutagenesis | - | 0.7870 | 78.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6740 | 67.40% |
| Micronuclear | + | 0.5700 | 57.00% |
| Hepatotoxicity | - | 0.5672 | 56.72% |
| skin sensitisation | - | 0.8808 | 88.08% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.9329 | 93.29% |
| Acute Oral Toxicity (c) | III | 0.7382 | 73.82% |
| Estrogen receptor binding | + | 0.7988 | 79.88% |
| Androgen receptor binding | + | 0.6773 | 67.73% |
| Thyroid receptor binding | + | 0.5371 | 53.71% |
| Glucocorticoid receptor binding | + | 0.6805 | 68.05% |
| Aromatase binding | + | 0.5177 | 51.77% |
| PPAR gamma | + | 0.7340 | 73.40% |
| Honey bee toxicity | - | 0.8151 | 81.51% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5704 | 57.04% |
| Fish aquatic toxicity | + | 0.6776 | 67.76% |
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 | 99.20% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.98% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.82% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.88% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.77% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.91% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.70% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 92.97% | 95.89% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 92.90% | 95.17% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 88.29% | 100.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.83% | 92.94% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.32% | 94.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.63% | 90.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.49% | 95.56% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 82.80% | 99.18% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.07% | 99.17% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.93% | 98.75% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.81% | 91.19% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 81.51% | 89.62% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.03% | 92.62% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.92% | 89.00% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 80.64% | 96.25% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162850924 |
| LOTUS | LTS0016095 |
| wikiData | Q105205532 |