[(1R,2S,4R,5R,6R,7S,9R,10R,11R,12R,13R,14R,15S,22S,23S,25S)-12-benzoyloxy-9-(hexadecanoyloxymethyl)-10,11,22-trihydroxy-13,15-dimethyl-4-prop-1-en-2-yl-8,24,26,27-tetraoxaheptacyclo[12.10.1.14,23.15,23.01,6.07,9.011,25]heptacosan-2-yl] benzoate
| Internal ID | 24e82673-2f88-4e31-a828-32a042afe22a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | [(1R,2S,4R,5R,6R,7S,9R,10R,11R,12R,13R,14R,15S,22S,23S,25S)-12-benzoyloxy-9-(hexadecanoyloxymethyl)-10,11,22-trihydroxy-13,15-dimethyl-4-prop-1-en-2-yl-8,24,26,27-tetraoxaheptacyclo[12.10.1.14,23.15,23.01,6.07,9.011,25]heptacosan-2-yl] benzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C59H82O13/c1-6-7-8-9-10-11-12-13-14-15-16-17-28-35-45(61)66-37-56-51(69-56)47-50-55(38(2)3)36-44(67-52(62)41-30-23-20-24-31-41)58(47)48-46(39(4)29-22-18-19-27-34-43(60)59(70-50,71-55)72-58)40(5)49(57(48,65)54(56)64)68-53(63)42-32-25-21-26-33-42/h20-21,23-26,30-33,39-40,43-44,46-51,54,60,64-65H,2,6-19,22,27-29,34-37H2,1,3-5H3/t39-,40+,43-,44-,46+,47-,48-,49+,50+,51-,54-,55+,56-,57-,58+,59+/m0/s1 |
| InChI Key | WHZROJXHMHIRRT-SBZWRGSISA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C59H82O13 |
| Molecular Weight | 999.30 g/mol |
| Exact Mass | 998.57554267 g/mol |
| Topological Polar Surface Area (TPSA) | 180.00 Ų |
| XlogP | 13.20 |
| Atomic LogP (AlogP) | 10.11 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 21 |
| There are no found synonyms. |
![2D Structure of [(1R,2S,4R,5R,6R,7S,9R,10R,11R,12R,13R,14R,15S,22S,23S,25S)-12-benzoyloxy-9-(hexadecanoyloxymethyl)-10,11,22-trihydroxy-13,15-dimethyl-4-prop-1-en-2-yl-8,24,26,27-tetraoxaheptacyclo[12.10.1.14,23.15,23.01,6.07,9.011,25]heptacosan-2-yl] benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/34f549d0-84ca-11ee-9005-6950d34a645f.jpg "2D Structure of [(1R,2S,4R,5R,6R,7S,9R,10R,11R,12R,13R,14R,15S,22S,23S,25S)-12-benzoyloxy-9-(hexadecanoyloxymethyl)-10,11,22-trihydroxy-13,15-dimethyl-4-prop-1-en-2-yl-8,24,26,27-tetraoxaheptacyclo[12.10.1.14,23.15,23.01,6.07,9.011,25]heptacosan-2-yl] benzoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9599 | 95.99% |
| Caco-2 | - | 0.8517 | 85.17% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.7520 | 75.20% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8083 | 80.83% |
| OATP1B3 inhibitior | + | 0.9118 | 91.18% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.9906 | 99.06% |
| P-glycoprotein inhibitior | + | 0.7482 | 74.82% |
| P-glycoprotein substrate | + | 0.7635 | 76.35% |
| CYP3A4 substrate | + | 0.7304 | 73.04% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8546 | 85.46% |
| CYP3A4 inhibition | + | 0.8165 | 81.65% |
| CYP2C9 inhibition | - | 0.6568 | 65.68% |
| CYP2C19 inhibition | - | 0.7275 | 72.75% |
| CYP2D6 inhibition | - | 0.9095 | 90.95% |
| CYP1A2 inhibition | - | 0.7218 | 72.18% |
| CYP2C8 inhibition | + | 0.8429 | 84.29% |
| CYP inhibitory promiscuity | - | 0.8396 | 83.96% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5671 | 56.71% |
| Eye corrosion | - | 0.9859 | 98.59% |
| Eye irritation | - | 0.9002 | 90.02% |
| Skin irritation | - | 0.5977 | 59.77% |
| Skin corrosion | - | 0.9266 | 92.66% |
| Ames mutagenesis | - | 0.6970 | 69.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7687 | 76.87% |
| Micronuclear | - | 0.6100 | 61.00% |
| Hepatotoxicity | - | 0.5685 | 56.85% |
| skin sensitisation | - | 0.8597 | 85.97% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.7667 | 76.67% |
| Acute Oral Toxicity (c) | III | 0.4063 | 40.63% |
| Estrogen receptor binding | + | 0.7995 | 79.95% |
| Androgen receptor binding | + | 0.7588 | 75.88% |
| Thyroid receptor binding | + | 0.5632 | 56.32% |
| Glucocorticoid receptor binding | + | 0.6629 | 66.29% |
| Aromatase binding | + | 0.5986 | 59.86% |
| PPAR gamma | + | 0.7284 | 72.84% |
| Honey bee toxicity | - | 0.7703 | 77.03% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.7100 | 71.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 98.33% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.17% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 97.24% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.51% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.33% | 96.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 94.22% | 97.79% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 93.18% | 93.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.96% | 99.17% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 92.15% | 83.00% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 91.79% | 94.08% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 90.43% | 92.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.42% | 99.23% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 89.21% | 96.61% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.97% | 91.19% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 88.71% | 91.49% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 88.13% | 100.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.66% | 98.75% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.61% | 97.25% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.35% | 82.69% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.90% | 97.09% |
| CHEMBL5028 | O14672 | ADAM10 | 84.08% | 97.50% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 83.87% | 94.62% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.39% | 92.94% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.37% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.33% | 97.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.15% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.34% | 100.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.00% | 93.04% |
| CHEMBL1968 | P07099 | Epoxide hydrolase 1 | 81.87% | 98.57% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 81.34% | 90.24% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.65% | 100.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.53% | 92.62% |
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 | 162935074 |
| LOTUS | LTS0162713 |
| wikiData | Q105306093 |