2alpha,3beta,19alpha-Trihydroxyolean-12-ene-24,28-dioic acid 28-beta-D-glucopyranosyl ester
| Internal ID | 03ab2cb2-920b-48eb-b412-61a3f70aeba6 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (2R,3R,4R,4aR,6aR,6bS,8aR,12S,12aS,14aR,14bR)-2,3,12-trihydroxy-4,6a,6b,11,11,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid |
| SMILES (Canonical) | CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C(=O)O)O)O)C)C)C2C1O)C)C(=O)OC6C(C(C(C(O6)CO)O)O)O)C |
| SMILES (Isomeric) | C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(CC[C@@]5([C@H]4[C@@H](C(CC5)(C)C)O)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)(C[C@H]([C@@H]([C@]3(C)C(=O)O)O)O)C |
| InChI | InChI=1S/C36H56O12/c1-31(2)11-13-36(30(46)48-28-25(41)24(40)23(39)19(16-37)47-28)14-12-33(4)17(22(36)27(31)43)7-8-20-32(3)15-18(38)26(42)35(6,29(44)45)21(32)9-10-34(20,33)5/h7,18-28,37-43H,8-16H2,1-6H3,(H,44,45)/t18-,19-,20-,21-,22-,23-,24+,25-,26+,27+,28+,32-,33-,34-,35-,36+/m1/s1 |
| InChI Key | NZNHJGNBLPBNLU-OIXUNAFCSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C36H56O12 |
| Molecular Weight | 680.80 g/mol |
| Exact Mass | 680.37717722 g/mol |
| Topological Polar Surface Area (TPSA) | 214.00 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 1.50 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8588 | 85.88% |
| Caco-2 | - | 0.8546 | 85.46% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.7714 | 77.14% |
| Subcellular localzation | Mitochondria | 0.8773 | 87.73% |
| OATP2B1 inhibitior | - | 0.8632 | 86.32% |
| OATP1B1 inhibitior | + | 0.8272 | 82.72% |
| OATP1B3 inhibitior | - | 0.3629 | 36.29% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.5068 | 50.68% |
| BSEP inhibitior | - | 0.5970 | 59.70% |
| P-glycoprotein inhibitior | + | 0.7131 | 71.31% |
| P-glycoprotein substrate | - | 0.7119 | 71.19% |
| CYP3A4 substrate | + | 0.6934 | 69.34% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8692 | 86.92% |
| CYP3A4 inhibition | - | 0.6752 | 67.52% |
| CYP2C9 inhibition | - | 0.8118 | 81.18% |
| CYP2C19 inhibition | - | 0.8976 | 89.76% |
| CYP2D6 inhibition | - | 0.9425 | 94.25% |
| CYP1A2 inhibition | - | 0.8037 | 80.37% |
| CYP2C8 inhibition | + | 0.6370 | 63.70% |
| CYP inhibitory promiscuity | - | 0.9493 | 94.93% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.7045 | 70.45% |
| Eye corrosion | - | 0.9905 | 99.05% |
| Eye irritation | - | 0.9170 | 91.70% |
| Skin irritation | - | 0.5374 | 53.74% |
| Skin corrosion | - | 0.9462 | 94.62% |
| Ames mutagenesis | - | 0.8570 | 85.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7317 | 73.17% |
| Micronuclear | - | 0.7500 | 75.00% |
| Hepatotoxicity | - | 0.8750 | 87.50% |
| skin sensitisation | - | 0.9024 | 90.24% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | + | 0.5685 | 56.85% |
| Acute Oral Toxicity (c) | III | 0.7925 | 79.25% |
| Estrogen receptor binding | + | 0.6848 | 68.48% |
| Androgen receptor binding | + | 0.7380 | 73.80% |
| Thyroid receptor binding | - | 0.5678 | 56.78% |
| Glucocorticoid receptor binding | + | 0.6909 | 69.09% |
| Aromatase binding | + | 0.6535 | 65.35% |
| PPAR gamma | + | 0.6731 | 67.31% |
| Honey bee toxicity | - | 0.7902 | 79.02% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6450 | 64.50% |
| Fish aquatic toxicity | + | 0.9722 | 97.22% |
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 | 98.92% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.14% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.06% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.29% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.21% | 94.45% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 84.15% | 83.82% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.34% | 100.00% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 82.57% | 96.21% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.51% | 100.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.31% | 95.50% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.13% | 92.50% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.84% | 98.95% |
| CHEMBL5028 | O14672 | ADAM10 | 80.17% | 97.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.10% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 101673896 |
| NPASS | NPC90565 |
| LOTUS | LTS0004182 |
| wikiData | Q105188320 |