[(1S,3S,5Z,7R,8Z,11S,12S,13E,15S,17R,21R,23R,25S)-12-Butanoyloxy-1,11,21-trihydroxy-17-[(1R)-1-hydroxyethyl]-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-25-yl] butanoate
| Internal ID | 7915d0f8-c1fb-424d-b263-22c4b33befe1 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives |
| IUPAC Name | [(1S,3S,5Z,7R,8Z,11S,12S,13E,15S,17R,21R,23R,25S)-12-butanoyloxy-1,11,21-trihydroxy-17-[(1R)-1-hydroxyethyl]-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-25-yl] butanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C45H68O17/c1-10-12-36(48)59-35-24-32-21-29(47)22-40(52)58-34(26(3)46)23-31-19-28(20-39(51)56-9)41(60-37(49)13-11-2)45(54,62-31)42(4,5)15-14-30-16-27(18-38(50)55-8)17-33(57-30)25-44(53,61-32)43(35,6)7/h14-15,18,20,26,29-35,41,46-47,53-54H,10-13,16-17,19,21-25H2,1-9H3/b15-14-,27-18+,28-20+/t26-,29-,30+,31+,32-,33+,34-,35+,41+,44+,45-/m1/s1 |
| InChI Key | SZVIECHSRIAHOF-ZJMLRVDQSA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C45H68O17 |
| Molecular Weight | 881.00 g/mol |
| Exact Mass | 880.44565070 g/mol |
| Topological Polar Surface Area (TPSA) | 240.00 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 3.95 |
| H-Bond Acceptor | 17 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of [(1S,3S,5Z,7R,8Z,11S,12S,13E,15S,17R,21R,23R,25S)-12-Butanoyloxy-1,11,21-trihydroxy-17-[(1R)-1-hydroxyethyl]-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-25-yl] butanoate](https://plantaedb.com/storage/docs/compounds/2023/11/97d00b60-8604-11ee-b84e-3bc682c99cc1.jpg "2D Structure of [(1S,3S,5Z,7R,8Z,11S,12S,13E,15S,17R,21R,23R,25S)-12-Butanoyloxy-1,11,21-trihydroxy-17-[(1R)-1-hydroxyethyl]-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-25-yl] butanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9509 | 95.09% |
| Caco-2 | - | 0.8551 | 85.51% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.7857 | 78.57% |
| Subcellular localzation | Mitochondria | 0.7644 | 76.44% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7960 | 79.60% |
| OATP1B3 inhibitior | + | 0.8044 | 80.44% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.9761 | 97.61% |
| P-glycoprotein inhibitior | + | 0.7735 | 77.35% |
| P-glycoprotein substrate | + | 0.7710 | 77.10% |
| CYP3A4 substrate | + | 0.7317 | 73.17% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8921 | 89.21% |
| CYP3A4 inhibition | - | 0.7093 | 70.93% |
| CYP2C9 inhibition | - | 0.8749 | 87.49% |
| CYP2C19 inhibition | - | 0.8485 | 84.85% |
| CYP2D6 inhibition | - | 0.9197 | 91.97% |
| CYP1A2 inhibition | - | 0.9397 | 93.97% |
| CYP2C8 inhibition | + | 0.7145 | 71.45% |
| CYP inhibitory promiscuity | - | 0.9254 | 92.54% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6287 | 62.87% |
| Eye corrosion | - | 0.9894 | 98.94% |
| Eye irritation | - | 0.9084 | 90.84% |
| Skin irritation | - | 0.6143 | 61.43% |
| Skin corrosion | - | 0.9258 | 92.58% |
| Ames mutagenesis | - | 0.6737 | 67.37% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6849 | 68.49% |
| Micronuclear | - | 0.7200 | 72.00% |
| Hepatotoxicity | - | 0.5448 | 54.48% |
| skin sensitisation | - | 0.8145 | 81.45% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.7041 | 70.41% |
| Acute Oral Toxicity (c) | III | 0.4436 | 44.36% |
| Estrogen receptor binding | + | 0.8164 | 81.64% |
| Androgen receptor binding | + | 0.7324 | 73.24% |
| Thyroid receptor binding | + | 0.5826 | 58.26% |
| Glucocorticoid receptor binding | + | 0.7932 | 79.32% |
| Aromatase binding | + | 0.6308 | 63.08% |
| PPAR gamma | + | 0.7878 | 78.78% |
| Honey bee toxicity | - | 0.6438 | 64.38% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.6149 | 61.49% |
| Fish aquatic toxicity | + | 0.9396 | 93.96% |
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 |
|---|---|---|---|---|
| CHEMBL299 | P17252 | Protein kinase C alpha | 99.37% | 98.03% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.35% | 91.11% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 99.12% | 97.79% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.57% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.69% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.28% | 90.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.40% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.35% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.56% | 85.14% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 92.29% | 92.62% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 91.12% | 97.14% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.51% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.49% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.66% | 97.09% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 89.33% | 92.29% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.24% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.15% | 95.89% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 88.09% | 82.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.04% | 99.17% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.80% | 100.00% |
| CHEMBL2007625 | O75874 | Isocitrate dehydrogenase [NADP] cytoplasmic | 86.01% | 99.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.07% | 100.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 84.89% | 96.43% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.38% | 97.25% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.35% | 94.73% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 84.12% | 96.90% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.58% | 93.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.21% | 99.23% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 80.70% | 98.59% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 80.52% | 95.83% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.51% | 90.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.31% | 91.07% |
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 | 22524668 |
| LOTUS | LTS0126717 |
| wikiData | Q104393928 |