3,4,5-Trihydroxy-6-(18-hydroxy-1,2,8,15,19,19-hexamethylhexacyclo[12.8.0.02,11.04,8.05,10.015,20]docos-11-ene-5-carbonyl)oxyoxane-2-carboxylic acid
| Internal ID | 22b257ed-2e82-4703-be7a-eee250446195 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 3,4,5-trihydroxy-6-(18-hydroxy-1,2,8,15,19,19-hexamethylhexacyclo[12.8.0.02,11.04,8.05,10.015,20]docos-11-ene-5-carbonyl)oxyoxane-2-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C35H52O9/c1-30(2)19-9-12-33(5)20(32(19,4)11-10-22(30)36)8-7-17-18-15-31(3)13-14-35(18,21(31)16-34(17,33)6)29(42)44-28-25(39)23(37)24(38)26(43-28)27(40)41/h7,18-26,28,36-39H,8-16H2,1-6H3,(H,40,41) |
| InChI Key | OIGJAOUTUONOHJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C35H52O9 |
| Molecular Weight | 616.80 g/mol |
| Exact Mass | 616.36113323 g/mol |
| Topological Polar Surface Area (TPSA) | 154.00 Ų |
| XlogP | 5.10 |
| Atomic LogP (AlogP) | 3.80 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 3,4,5-Trihydroxy-6-(18-hydroxy-1,2,8,15,19,19-hexamethylhexacyclo[12.8.0.02,11.04,8.05,10.015,20]docos-11-ene-5-carbonyl)oxyoxane-2-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/bcc87a40-8578-11ee-a9e4-fd898216d85c.jpg "2D Structure of 3,4,5-Trihydroxy-6-(18-hydroxy-1,2,8,15,19,19-hexamethylhexacyclo[12.8.0.02,11.04,8.05,10.015,20]docos-11-ene-5-carbonyl)oxyoxane-2-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9240 | 92.40% |
| Caco-2 | - | 0.8459 | 84.59% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7752 | 77.52% |
| OATP2B1 inhibitior | - | 0.7150 | 71.50% |
| OATP1B1 inhibitior | + | 0.8777 | 87.77% |
| OATP1B3 inhibitior | + | 0.8584 | 85.84% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6353 | 63.53% |
| BSEP inhibitior | - | 0.6536 | 65.36% |
| P-glycoprotein inhibitior | + | 0.6643 | 66.43% |
| P-glycoprotein substrate | - | 0.8269 | 82.69% |
| CYP3A4 substrate | + | 0.6907 | 69.07% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8687 | 86.87% |
| CYP3A4 inhibition | - | 0.7433 | 74.33% |
| CYP2C9 inhibition | - | 0.7114 | 71.14% |
| CYP2C19 inhibition | - | 0.8136 | 81.36% |
| CYP2D6 inhibition | - | 0.9368 | 93.68% |
| CYP1A2 inhibition | - | 0.7694 | 76.94% |
| CYP2C8 inhibition | + | 0.6656 | 66.56% |
| CYP inhibitory promiscuity | - | 0.9563 | 95.63% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6575 | 65.75% |
| Eye corrosion | - | 0.9904 | 99.04% |
| Eye irritation | - | 0.9170 | 91.70% |
| Skin irritation | + | 0.5234 | 52.34% |
| Skin corrosion | - | 0.9182 | 91.82% |
| Ames mutagenesis | - | 0.7854 | 78.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4747 | 47.47% |
| Micronuclear | - | 0.7100 | 71.00% |
| Hepatotoxicity | - | 0.6944 | 69.44% |
| skin sensitisation | - | 0.8304 | 83.04% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.8333 | 83.33% |
| Acute Oral Toxicity (c) | IV | 0.3328 | 33.28% |
| Estrogen receptor binding | + | 0.6311 | 63.11% |
| Androgen receptor binding | + | 0.7158 | 71.58% |
| Thyroid receptor binding | - | 0.5637 | 56.37% |
| Glucocorticoid receptor binding | + | 0.7262 | 72.62% |
| Aromatase binding | + | 0.6933 | 69.33% |
| PPAR gamma | + | 0.6458 | 64.58% |
| Honey bee toxicity | - | 0.7455 | 74.55% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5045 | 50.45% |
| Fish aquatic toxicity | + | 0.9885 | 98.85% |
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 | 95.67% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.80% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.12% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.84% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.79% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.41% | 97.09% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 88.39% | 85.31% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.47% | 100.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.31% | 92.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.56% | 95.89% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.49% | 96.77% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 81.33% | 85.30% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.73% | 93.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163011917 |
| LOTUS | LTS0149736 |
| wikiData | Q105192505 |