2-[[22-(2-Butoxypropan-2-yl)-2-hydroxy-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]oxane-3,4,5-triol
| Internal ID | 277f1ce6-164d-4756-8a3b-41c9bace21fd |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins > Cucurbitacin glycosides |
| IUPAC Name | 2-[[22-(2-butoxypropan-2-yl)-2-hydroxy-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]oxane-3,4,5-triol |
| SMILES (Canonical) | CCCCOC(C)(C)C1C2CC(C3C4(CCC56CC57CCC(C(C7CCC6C4(C(C3(O2)O1)O)C)(C)C)OC8C(C(C(CO8)O)O)O)C)C |
| SMILES (Isomeric) | CCCCOC(C)(C)C1C2CC(C3C4(CCC56CC57CCC(C(C7CCC6C4(C(C3(O2)O1)O)C)(C)C)OC8C(C(C(CO8)O)O)O)C)C |
| InChI | InChI=1S/C39H64O9/c1-9-10-17-45-34(5,6)30-23-18-21(2)29-35(7)15-16-38-20-37(38)14-13-26(46-31-28(42)27(41)22(40)19-44-31)33(3,4)24(37)11-12-25(38)36(35,8)32(43)39(29,47-23)48-30/h21-32,40-43H,9-20H2,1-8H3 |
| InChI Key | AYNPTULQRUYIBL-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C39H64O9 |
| Molecular Weight | 676.90 g/mol |
| Exact Mass | 676.45503361 g/mol |
| Topological Polar Surface Area (TPSA) | 127.00 Ų |
| XlogP | 5.50 |
| Atomic LogP (AlogP) | 4.95 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of 2-[[22-(2-Butoxypropan-2-yl)-2-hydroxy-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/82ed3330-820b-11ee-b4d9-718eb89dc350.jpg "2D Structure of 2-[[22-(2-Butoxypropan-2-yl)-2-hydroxy-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]oxane-3,4,5-triol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7620 | 76.20% |
| Caco-2 | - | 0.8387 | 83.87% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.5870 | 58.70% |
| OATP2B1 inhibitior | - | 0.7255 | 72.55% |
| OATP1B1 inhibitior | + | 0.8362 | 83.62% |
| OATP1B3 inhibitior | + | 0.9289 | 92.89% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | - | 0.7869 | 78.69% |
| P-glycoprotein inhibitior | + | 0.7450 | 74.50% |
| P-glycoprotein substrate | + | 0.6438 | 64.38% |
| CYP3A4 substrate | + | 0.7290 | 72.90% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8204 | 82.04% |
| CYP3A4 inhibition | - | 0.8718 | 87.18% |
| CYP2C9 inhibition | - | 0.7616 | 76.16% |
| CYP2C19 inhibition | - | 0.7828 | 78.28% |
| CYP2D6 inhibition | - | 0.9382 | 93.82% |
| CYP1A2 inhibition | - | 0.8868 | 88.68% |
| CYP2C8 inhibition | + | 0.8086 | 80.86% |
| CYP inhibitory promiscuity | - | 0.9196 | 91.96% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6308 | 63.08% |
| Eye corrosion | - | 0.9889 | 98.89% |
| Eye irritation | - | 0.9123 | 91.23% |
| Skin irritation | - | 0.7026 | 70.26% |
| Skin corrosion | - | 0.9407 | 94.07% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6629 | 66.29% |
| Micronuclear | - | 0.7500 | 75.00% |
| Hepatotoxicity | - | 0.7425 | 74.25% |
| skin sensitisation | - | 0.8979 | 89.79% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.7552 | 75.52% |
| Acute Oral Toxicity (c) | I | 0.5251 | 52.51% |
| Estrogen receptor binding | - | 0.4801 | 48.01% |
| Androgen receptor binding | + | 0.7576 | 75.76% |
| Thyroid receptor binding | - | 0.5814 | 58.14% |
| Glucocorticoid receptor binding | + | 0.5905 | 59.05% |
| Aromatase binding | + | 0.6738 | 67.38% |
| PPAR gamma | + | 0.6556 | 65.56% |
| Honey bee toxicity | - | 0.7506 | 75.06% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.5432 | 54.32% |
| Fish aquatic toxicity | + | 0.9308 | 93.08% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.89% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.31% | 91.11% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 97.05% | 92.88% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.40% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.32% | 97.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 94.58% | 96.77% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.34% | 98.95% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 93.50% | 97.79% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 93.11% | 92.86% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 93.03% | 92.94% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 92.29% | 96.61% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 91.15% | 96.95% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 91.11% | 95.17% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 89.23% | 97.64% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.61% | 86.33% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 88.40% | 97.05% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 88.09% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.93% | 82.69% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 87.78% | 100.00% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 87.00% | 91.03% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.89% | 97.14% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 86.52% | 89.34% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 86.42% | 91.71% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.20% | 92.62% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.36% | 99.17% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 85.35% | 95.93% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 85.28% | 95.92% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 85.22% | 98.75% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 84.86% | 97.29% |
| CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 83.96% | 97.86% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.81% | 95.89% |
| CHEMBL3230 | O95977 | Sphingosine 1-phosphate receptor Edg-6 | 83.64% | 94.01% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 83.51% | 95.38% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 82.52% | 91.24% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 81.96% | 96.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.83% | 93.56% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 81.32% | 97.33% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 81.22% | 95.71% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.71% | 95.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.49% | 100.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.32% | 100.00% |
| CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 80.19% | 98.99% |
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.
To see more specific details click the taxa you are interested in.
| Actaea yunnanensis |
| PubChem | 162988878 |
| LOTUS | LTS0113608 |
| wikiData | Q104921279 |