[(2R,4S,8S,9R,10R,13R,17R)-8-acetyloxy-11,13-diethyl-2,14-dihydroxy-16-methoxy-11-azahexacyclo[7.7.2.14,7.01,10.02,7.013,17]nonadecan-19-yl] benzoate
| Internal ID | 78a2e3e8-9178-4470-bf3f-47827ccdb38e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Aromatic monoterpenoids |
| IUPAC Name | [(2R,4S,8S,9R,10R,13R,17R)-8-acetyloxy-11,13-diethyl-2,14-dihydroxy-16-methoxy-11-azahexacyclo[7.7.2.14,7.01,10.02,7.013,17]nonadecan-19-yl] benzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H43NO7/c1-5-29-17-33(6-2)25-21-14-22(29)32(25,24(38-4)15-23(29)35)31(37)16-20-12-13-30(31,27(21)39-18(3)34)26(20)40-28(36)19-10-8-7-9-11-19/h7-11,20-27,35,37H,5-6,12-17H2,1-4H3/t20-,21+,22+,23?,24?,25+,26?,27-,29-,30?,31-,32?/m0/s1 |
| InChI Key | YROYERYZKWCGSI-BOHFLZBJSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H43NO7 |
| Molecular Weight | 553.70 g/mol |
| Exact Mass | 553.30395271 g/mol |
| Topological Polar Surface Area (TPSA) | 106.00 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 3.19 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of [(2R,4S,8S,9R,10R,13R,17R)-8-acetyloxy-11,13-diethyl-2,14-dihydroxy-16-methoxy-11-azahexacyclo[7.7.2.14,7.01,10.02,7.013,17]nonadecan-19-yl] benzoate](https://plantaedb.com/storage/docs/compounds/2023/07/044c9600-26e7-11ee-9d4c-31be3be0e8e1.jpg "2D Structure of [(2R,4S,8S,9R,10R,13R,17R)-8-acetyloxy-11,13-diethyl-2,14-dihydroxy-16-methoxy-11-azahexacyclo[7.7.2.14,7.01,10.02,7.013,17]nonadecan-19-yl] benzoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7819 | 78.19% |
| Caco-2 | - | 0.7780 | 77.80% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Lysosomes | 0.4647 | 46.47% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9031 | 90.31% |
| OATP1B3 inhibitior | + | 0.9335 | 93.35% |
| MATE1 inhibitior | - | 0.9220 | 92.20% |
| OCT2 inhibitior | - | 0.7599 | 75.99% |
| BSEP inhibitior | + | 0.9179 | 91.79% |
| P-glycoprotein inhibitior | + | 0.6060 | 60.60% |
| P-glycoprotein substrate | + | 0.6990 | 69.90% |
| CYP3A4 substrate | + | 0.6966 | 69.66% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7414 | 74.14% |
| CYP3A4 inhibition | - | 0.8101 | 81.01% |
| CYP2C9 inhibition | - | 0.9188 | 91.88% |
| CYP2C19 inhibition | - | 0.9129 | 91.29% |
| CYP2D6 inhibition | - | 0.9154 | 91.54% |
| CYP1A2 inhibition | - | 0.8928 | 89.28% |
| CYP2C8 inhibition | + | 0.7789 | 77.89% |
| CYP inhibitory promiscuity | - | 0.9721 | 97.21% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6047 | 60.47% |
| Eye corrosion | - | 0.9925 | 99.25% |
| Eye irritation | - | 0.9136 | 91.36% |
| Skin irritation | - | 0.7891 | 78.91% |
| Skin corrosion | - | 0.9474 | 94.74% |
| Ames mutagenesis | - | 0.6470 | 64.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8488 | 84.88% |
| Micronuclear | + | 0.6400 | 64.00% |
| Hepatotoxicity | - | 0.5650 | 56.50% |
| skin sensitisation | - | 0.8967 | 89.67% |
| Respiratory toxicity | + | 0.8778 | 87.78% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | - | 0.8306 | 83.06% |
| Acute Oral Toxicity (c) | I | 0.3539 | 35.39% |
| Estrogen receptor binding | + | 0.8608 | 86.08% |
| Androgen receptor binding | + | 0.7372 | 73.72% |
| Thyroid receptor binding | + | 0.5472 | 54.72% |
| Glucocorticoid receptor binding | - | 0.5731 | 57.31% |
| Aromatase binding | + | 0.7057 | 70.57% |
| PPAR gamma | + | 0.7263 | 72.63% |
| Honey bee toxicity | - | 0.7884 | 78.84% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.8270 | 82.70% |
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 | 98.95% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.07% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.46% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.44% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.79% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.99% | 97.09% |
| CHEMBL5028 | O14672 | ADAM10 | 85.62% | 97.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.53% | 95.89% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 83.42% | 94.08% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.13% | 96.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.99% | 95.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.93% | 91.19% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.62% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.48% | 95.56% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.45% | 93.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.31% | 92.62% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.84% | 99.23% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.37% | 91.07% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.30% | 97.25% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.07% | 90.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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