2,23-Dihydroxy-28-methoxy-28-oxours-12-en-3-yl methyl hexopyranosiduronate
| Internal ID | 1232b631-2d6f-44c3-a11f-6f354675817f |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
| IUPAC Name | methyl 3,4,5-trihydroxy-6-[[2-hydroxy-4-(hydroxymethyl)-8a-methoxycarbonyl-4,6a,6b,11,12,14b-hexamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl]oxy]oxane-2-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C38H60O11/c1-19-11-14-38(33(45)47-8)16-15-36(5)21(25(38)20(19)2)9-10-24-34(3)17-22(40)30(35(4,18-39)23(34)12-13-37(24,36)6)49-32-28(43)26(41)27(42)29(48-32)31(44)46-7/h9,19-20,22-30,32,39-43H,10-18H2,1-8H3 |
| InChI Key | IUZUUJABDNIYBY-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C38H60O11 |
| Molecular Weight | 692.90 g/mol |
| Exact Mass | 692.41356273 g/mol |
| Topological Polar Surface Area (TPSA) | 172.00 Ų |
| XlogP | 4.50 |
| Atomic LogP (AlogP) | 3.13 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 5 |
| BRN 4898892 |
| 140366-50-3 |
| beta-D-Glucopyranosiduronic acid, (2-alpha,3-beta,4-alpha)-2,23-dihydroxy-28-methoxy-28-oxours-12-en-3-yl-, methyl ester |
| methyl 3,4,5-trihydroxy-6-[[2-hydroxy-4-(hydroxymethyl)-8a-methoxycarbonyl-4,6a,6b,11,12,14b-hexamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl]oxy]oxane-2-carboxylate |
| beta-D-Glucopyranosiduronic acid, (2alpha,3beta,4alpha)-2,23-dihydroxy-28-methoxy-28-oxours-12-en-3-yl, methyl ester |
| DTXSID00930772 |
| 2,23-Dihydroxy-28-methoxy-28-oxours-12-en-3-yl methyl hexopyranosiduronate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7700 | 77.00% |
| Caco-2 | - | 0.8686 | 86.86% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.8141 | 81.41% |
| OATP2B1 inhibitior | - | 0.8687 | 86.87% |
| OATP1B1 inhibitior | + | 0.8788 | 87.88% |
| OATP1B3 inhibitior | + | 0.8738 | 87.38% |
| MATE1 inhibitior | - | 0.9812 | 98.12% |
| OCT2 inhibitior | - | 0.5814 | 58.14% |
| BSEP inhibitior | - | 0.5677 | 56.77% |
| P-glycoprotein inhibitior | + | 0.7815 | 78.15% |
| P-glycoprotein substrate | + | 0.5089 | 50.89% |
| CYP3A4 substrate | + | 0.7214 | 72.14% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8776 | 87.76% |
| CYP3A4 inhibition | - | 0.6992 | 69.92% |
| CYP2C9 inhibition | - | 0.9243 | 92.43% |
| CYP2C19 inhibition | - | 0.9106 | 91.06% |
| CYP2D6 inhibition | - | 0.9394 | 93.94% |
| CYP1A2 inhibition | - | 0.7638 | 76.38% |
| CYP2C8 inhibition | + | 0.7620 | 76.20% |
| CYP inhibitory promiscuity | - | 0.9565 | 95.65% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6664 | 66.64% |
| Eye corrosion | - | 0.9899 | 98.99% |
| Eye irritation | - | 0.9185 | 91.85% |
| Skin irritation | + | 0.5130 | 51.30% |
| Skin corrosion | - | 0.9464 | 94.64% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3633 | 36.33% |
| Micronuclear | - | 0.7300 | 73.00% |
| Hepatotoxicity | - | 0.7625 | 76.25% |
| skin sensitisation | - | 0.9116 | 91.16% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.6018 | 60.18% |
| Acute Oral Toxicity (c) | III | 0.7074 | 70.74% |
| Estrogen receptor binding | + | 0.6866 | 68.66% |
| Androgen receptor binding | + | 0.7609 | 76.09% |
| Thyroid receptor binding | - | 0.6124 | 61.24% |
| Glucocorticoid receptor binding | + | 0.7321 | 73.21% |
| Aromatase binding | + | 0.6908 | 69.08% |
| PPAR gamma | + | 0.7022 | 70.22% |
| Honey bee toxicity | - | 0.7249 | 72.49% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9168 | 91.68% |
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 | 98.75% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.79% | 96.09% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 92.20% | 97.36% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.81% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.75% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.71% | 97.09% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 90.22% | 91.07% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 88.07% | 94.33% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 86.46% | 96.77% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.06% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.42% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.16% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.99% | 86.33% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.76% | 96.90% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.20% | 97.25% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.04% | 97.14% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.96% | 95.50% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.63% | 91.24% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 80.18% | 97.53% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 3072094 |
| LOTUS | LTS0062165 |
| wikiData | Q82906202 |