(1R,2S,4S,5S,8R,10S,14R,15S,18S,20R)-18-hydroxy-1,2,8,15,19,19-hexamethyl-13-oxohexacyclo[12.8.0.02,11.04,8.05,10.015,20]docos-11-ene-5-carboxylic acid
| Internal ID | 6518d196-cc85-4a14-91c5-f3183ccade1f |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (1R,2S,4S,5S,8R,10S,14R,15S,18S,20R)-18-hydroxy-1,2,8,15,19,19-hexamethyl-13-oxohexacyclo[12.8.0.02,11.04,8.05,10.015,20]docos-11-ene-5-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H42O4/c1-24(2)19-7-10-27(5)22(26(19,4)9-8-21(24)31)18(30)13-16-17-14-25(3)11-12-29(17,23(32)33)20(25)15-28(16,27)6/h13,17,19-22,31H,7-12,14-15H2,1-6H3,(H,32,33)/t17-,19-,20-,21-,22+,25+,26-,27+,28+,29+/m0/s1 |
| InChI Key | MDHRYQYFFPFFEG-DFVAAFOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H42O4 |
| Molecular Weight | 454.60 g/mol |
| Exact Mass | 454.30830982 g/mol |
| Topological Polar Surface Area (TPSA) | 74.60 Ų |
| XlogP | 5.60 |
| Atomic LogP (AlogP) | 5.63 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (1R,2S,4S,5S,8R,10S,14R,15S,18S,20R)-18-hydroxy-1,2,8,15,19,19-hexamethyl-13-oxohexacyclo[12.8.0.02,11.04,8.05,10.015,20]docos-11-ene-5-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/6a313da0-8572-11ee-9c82-3de996f33a52.jpg "2D Structure of (1R,2S,4S,5S,8R,10S,14R,15S,18S,20R)-18-hydroxy-1,2,8,15,19,19-hexamethyl-13-oxohexacyclo[12.8.0.02,11.04,8.05,10.015,20]docos-11-ene-5-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9929 | 99.29% |
| Caco-2 | + | 0.6104 | 61.04% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.8601 | 86.01% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | - | 0.4110 | 41.10% |
| OATP1B3 inhibitior | - | 0.3760 | 37.60% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | + | 0.5147 | 51.47% |
| BSEP inhibitior | + | 0.9295 | 92.95% |
| P-glycoprotein inhibitior | - | 0.7762 | 77.62% |
| P-glycoprotein substrate | - | 0.8649 | 86.49% |
| CYP3A4 substrate | + | 0.6617 | 66.17% |
| CYP2C9 substrate | - | 0.7735 | 77.35% |
| CYP2D6 substrate | - | 0.9031 | 90.31% |
| CYP3A4 inhibition | - | 0.9032 | 90.32% |
| CYP2C9 inhibition | - | 0.8452 | 84.52% |
| CYP2C19 inhibition | - | 0.9417 | 94.17% |
| CYP2D6 inhibition | - | 0.9555 | 95.55% |
| CYP1A2 inhibition | - | 0.8815 | 88.15% |
| CYP2C8 inhibition | - | 0.6979 | 69.79% |
| CYP inhibitory promiscuity | - | 0.9413 | 94.13% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.6636 | 66.36% |
| Eye corrosion | - | 0.9948 | 99.48% |
| Eye irritation | - | 0.9290 | 92.90% |
| Skin irritation | + | 0.6735 | 67.35% |
| Skin corrosion | - | 0.9465 | 94.65% |
| Ames mutagenesis | - | 0.7554 | 75.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4536 | 45.36% |
| Micronuclear | - | 0.7500 | 75.00% |
| Hepatotoxicity | - | 0.5000 | 50.00% |
| skin sensitisation | - | 0.6122 | 61.22% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 1.0000 | 100.00% |
| Mitochondrial toxicity | + | 1.0000 | 100.00% |
| Nephrotoxicity | - | 0.6549 | 65.49% |
| Acute Oral Toxicity (c) | III | 0.6444 | 64.44% |
| Estrogen receptor binding | + | 0.7953 | 79.53% |
| Androgen receptor binding | + | 0.7048 | 70.48% |
| Thyroid receptor binding | + | 0.6780 | 67.80% |
| Glucocorticoid receptor binding | + | 0.8045 | 80.45% |
| Aromatase binding | + | 0.7221 | 72.21% |
| PPAR gamma | + | 0.5969 | 59.69% |
| Honey bee toxicity | - | 0.8338 | 83.38% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.09% | 90.17% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 95.29% | 94.78% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.32% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.17% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.84% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.65% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.89% | 94.45% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.80% | 82.69% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.18% | 98.95% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.97% | 93.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.66% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.12% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.22% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162987257 |
| LOTUS | LTS0144640 |
| wikiData | Q105161727 |