[3-acetyloxy-2-[[17-(2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl)-2-hydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxy-6-methyloxan-4-yl] acetate
| Internal ID | 871b1f5c-636d-43c0-817e-d1155fad15d9 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins > Cucurbitacin glycosides |
| IUPAC Name | [3-acetyloxy-2-[[17-(2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl)-2-hydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxy-6-methyloxan-4-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C40H58O13/c1-19-29(46)30(51-20(2)41)31(52-21(3)42)34(50-19)53-25-17-37(8)26-13-12-22-23(16-24(43)33(47)36(22,6)7)39(26,10)28(45)18-38(37,9)32(25)40(11,49)27(44)14-15-35(4,5)48/h12,14-15,19,23-26,29-32,34,43,46,48-49H,13,16-18H2,1-11H3 |
| InChI Key | PDGIZFCBKOFYMF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C40H58O13 |
| Molecular Weight | 746.90 g/mol |
| Exact Mass | 746.38774190 g/mol |
| Topological Polar Surface Area (TPSA) | 203.00 Ų |
| XlogP | 1.60 |
| Atomic LogP (AlogP) | 2.92 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of [3-acetyloxy-2-[[17-(2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl)-2-hydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxy-6-methyloxan-4-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/111ba950-80f4-11ee-99e1-718255a1c017.jpg "2D Structure of [3-acetyloxy-2-[[17-(2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl)-2-hydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxy-6-methyloxan-4-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9798 | 97.98% |
| Caco-2 | - | 0.8486 | 84.86% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.7714 | 77.14% |
| Subcellular localzation | Mitochondria | 0.7536 | 75.36% |
| OATP2B1 inhibitior | - | 0.8575 | 85.75% |
| OATP1B1 inhibitior | + | 0.8253 | 82.53% |
| OATP1B3 inhibitior | + | 0.9188 | 91.88% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.9455 | 94.55% |
| P-glycoprotein inhibitior | + | 0.7828 | 78.28% |
| P-glycoprotein substrate | + | 0.5626 | 56.26% |
| CYP3A4 substrate | + | 0.7287 | 72.87% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9021 | 90.21% |
| CYP3A4 inhibition | - | 0.6473 | 64.73% |
| CYP2C9 inhibition | - | 0.9028 | 90.28% |
| CYP2C19 inhibition | - | 0.9102 | 91.02% |
| CYP2D6 inhibition | - | 0.9408 | 94.08% |
| CYP1A2 inhibition | - | 0.7979 | 79.79% |
| CYP2C8 inhibition | + | 0.6815 | 68.15% |
| CYP inhibitory promiscuity | - | 0.9163 | 91.63% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5254 | 52.54% |
| Eye corrosion | - | 0.9911 | 99.11% |
| Eye irritation | - | 0.9108 | 91.08% |
| Skin irritation | + | 0.5824 | 58.24% |
| Skin corrosion | - | 0.9317 | 93.17% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4699 | 46.99% |
| Micronuclear | - | 0.5900 | 59.00% |
| Hepatotoxicity | - | 0.5517 | 55.17% |
| skin sensitisation | - | 0.7874 | 78.74% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | I | 0.7542 | 75.42% |
| Estrogen receptor binding | + | 0.7538 | 75.38% |
| Androgen receptor binding | + | 0.7450 | 74.50% |
| Thyroid receptor binding | + | 0.5411 | 54.11% |
| Glucocorticoid receptor binding | + | 0.8054 | 80.54% |
| Aromatase binding | + | 0.6810 | 68.10% |
| PPAR gamma | + | 0.7503 | 75.03% |
| Honey bee toxicity | - | 0.6310 | 63.10% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9910 | 99.10% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.01% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.57% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.22% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.10% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.08% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.25% | 89.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.81% | 91.19% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 89.60% | 87.67% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.87% | 95.56% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 88.21% | 91.07% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.06% | 97.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.54% | 94.73% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.86% | 90.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.56% | 96.77% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.27% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.76% | 99.23% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.46% | 95.89% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.02% | 94.00% |
| CHEMBL4829 | O00763 | Acetyl-CoA carboxylase 2 | 82.65% | 98.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.91% | 85.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162842114 |
| LOTUS | LTS0243288 |
| wikiData | Q105206471 |