3-Acetyloxy-3-[11-(furan-3-yl)-2,6,10-trimethyl-3,13-dioxo-5-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-12,15-dioxatetracyclo[8.5.0.01,14.02,7]pentadecan-6-yl]propanoic acid
| Internal ID | 0c4734c9-79b4-47da-a723-6cf1b52da30d |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides |
| IUPAC Name | 3-acetyloxy-3-[11-(furan-3-yl)-2,6,10-trimethyl-3,13-dioxo-5-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-12,15-dioxatetracyclo[8.5.0.01,14.02,7]pentadecan-6-yl]propanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C34H46O15/c1-15(36)45-21(12-22(38)39)32(5)18-7-9-31(4)26(16-8-10-44-14-16)47-28(43)27-34(31,48-27)33(18,6)20(37)11-19(32)30(2,3)49-29-25(42)24(41)23(40)17(13-35)46-29/h8,10,14,17-19,21,23-27,29,35,40-42H,7,9,11-13H2,1-6H3,(H,38,39) |
| InChI Key | CPBAAJVLXNRPFA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C34H46O15 |
| Molecular Weight | 694.70 g/mol |
| Exact Mass | 694.28367076 g/mol |
| Topological Polar Surface Area (TPSA) | 232.00 Ų |
| XlogP | 0.20 |
| Atomic LogP (AlogP) | 1.03 |
| H-Bond Acceptor | 14 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of 3-Acetyloxy-3-[11-(furan-3-yl)-2,6,10-trimethyl-3,13-dioxo-5-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-12,15-dioxatetracyclo[8.5.0.01,14.02,7]pentadecan-6-yl]propanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/a4858110-8568-11ee-95c8-15f9cdfbaa1a.jpg "2D Structure of 3-Acetyloxy-3-[11-(furan-3-yl)-2,6,10-trimethyl-3,13-dioxo-5-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-12,15-dioxatetracyclo[8.5.0.01,14.02,7]pentadecan-6-yl]propanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7924 | 79.24% |
| Caco-2 | - | 0.8658 | 86.58% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.7714 | 77.14% |
| Subcellular localzation | Mitochondria | 0.7269 | 72.69% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.6895 | 68.95% |
| OATP1B3 inhibitior | + | 0.9069 | 90.69% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7787 | 77.87% |
| BSEP inhibitior | + | 0.7931 | 79.31% |
| P-glycoprotein inhibitior | + | 0.7294 | 72.94% |
| P-glycoprotein substrate | + | 0.5736 | 57.36% |
| CYP3A4 substrate | + | 0.7144 | 71.44% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8712 | 87.12% |
| CYP3A4 inhibition | + | 0.6884 | 68.84% |
| CYP2C9 inhibition | - | 0.7472 | 74.72% |
| CYP2C19 inhibition | - | 0.8558 | 85.58% |
| CYP2D6 inhibition | - | 0.9346 | 93.46% |
| CYP1A2 inhibition | - | 0.8688 | 86.88% |
| CYP2C8 inhibition | + | 0.7085 | 70.85% |
| CYP inhibitory promiscuity | - | 0.9327 | 93.27% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6454 | 64.54% |
| Eye corrosion | - | 0.9884 | 98.84% |
| Eye irritation | - | 0.9008 | 90.08% |
| Skin irritation | - | 0.7135 | 71.35% |
| Skin corrosion | - | 0.9285 | 92.85% |
| Ames mutagenesis | - | 0.6937 | 69.37% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7131 | 71.31% |
| Micronuclear | - | 0.7000 | 70.00% |
| Hepatotoxicity | - | 0.5072 | 50.72% |
| skin sensitisation | - | 0.8924 | 89.24% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | I | 0.4960 | 49.60% |
| Estrogen receptor binding | + | 0.7911 | 79.11% |
| Androgen receptor binding | + | 0.7961 | 79.61% |
| Thyroid receptor binding | + | 0.5272 | 52.72% |
| Glucocorticoid receptor binding | + | 0.7403 | 74.03% |
| Aromatase binding | + | 0.6926 | 69.26% |
| PPAR gamma | + | 0.7682 | 76.82% |
| Honey bee toxicity | - | 0.7536 | 75.36% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9441 | 94.41% |
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 | 99.17% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.24% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.36% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.68% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.66% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.99% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.50% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.22% | 86.33% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 89.14% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.15% | 89.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 86.46% | 93.04% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.51% | 94.00% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 83.52% | 92.97% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.10% | 99.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.07% | 94.73% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.30% | 93.56% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 81.00% | 94.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.64% | 95.89% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.33% | 92.50% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 80.06% | 94.23% |
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 | 14634256 |
| LOTUS | LTS0018588 |
| wikiData | Q104967412 |