(1R,2R,4S,5S,8R,10S,14R,15S,20R,22R)-22-hydroxy-1,2,8,15,19,19-hexamethyl-13,18-dioxohexacyclo[12.8.0.02,11.04,8.05,10.015,20]docos-11-ene-5-carboxylic acid
| Internal ID | 2e953a09-86d4-4dc1-9fdc-9c304c8b1c42 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (1R,2R,4S,5S,8R,10S,14R,15S,20R,22R)-22-hydroxy-1,2,8,15,19,19-hexamethyl-13,18-dioxohexacyclo[12.8.0.02,11.04,8.05,10.015,20]docos-11-ene-5-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H40O5/c1-24(2)18-12-21(32)28(6)22(26(18,4)8-7-20(24)31)17(30)11-15-16-13-25(3)9-10-29(16,23(33)34)19(25)14-27(15,28)5/h11,16,18-19,21-22,32H,7-10,12-14H2,1-6H3,(H,33,34)/t16-,18-,19-,21+,22+,25+,26-,27+,28+,29+/m0/s1 |
| InChI Key | QUTVFBJBZVYWDN-HDMLHNTOSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H40O5 |
| Molecular Weight | 468.60 g/mol |
| Exact Mass | 468.28757437 g/mol |
| Topological Polar Surface Area (TPSA) | 91.70 Ų |
| XlogP | 3.90 |
| Atomic LogP (AlogP) | 4.81 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (1R,2R,4S,5S,8R,10S,14R,15S,20R,22R)-22-hydroxy-1,2,8,15,19,19-hexamethyl-13,18-dioxohexacyclo[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/b5156290-871a-11ee-8af1-938134f5ef81.jpg "2D Structure of (1R,2R,4S,5S,8R,10S,14R,15S,20R,22R)-22-hydroxy-1,2,8,15,19,19-hexamethyl-13,18-dioxohexacyclo[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 | - | 0.5126 | 51.26% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.8601 | 86.01% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7909 | 79.09% |
| OATP1B3 inhibitior | - | 0.3760 | 37.60% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | + | 0.5147 | 51.47% |
| BSEP inhibitior | + | 0.9397 | 93.97% |
| P-glycoprotein inhibitior | - | 0.6608 | 66.08% |
| P-glycoprotein substrate | - | 0.6281 | 62.81% |
| CYP3A4 substrate | + | 0.6446 | 64.46% |
| 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 | - | 0.5663 | 56.63% |
| CYP inhibitory promiscuity | - | 0.9413 | 94.13% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.6636 | 66.36% |
| Eye corrosion | - | 0.9948 | 99.48% |
| Eye irritation | - | 0.9209 | 92.09% |
| Skin irritation | + | 0.6735 | 67.35% |
| Skin corrosion | - | 0.9465 | 94.65% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4548 | 45.48% |
| Micronuclear | - | 0.7500 | 75.00% |
| Hepatotoxicity | - | 0.5250 | 52.50% |
| skin sensitisation | - | 0.6122 | 61.22% |
| Respiratory toxicity | + | 0.8333 | 83.33% |
| Reproductive toxicity | + | 1.0000 | 100.00% |
| Mitochondrial toxicity | + | 1.0000 | 100.00% |
| Nephrotoxicity | - | 0.6646 | 66.46% |
| Acute Oral Toxicity (c) | III | 0.6444 | 64.44% |
| Estrogen receptor binding | + | 0.7689 | 76.89% |
| Androgen receptor binding | + | 0.7193 | 71.93% |
| Thyroid receptor binding | + | 0.7155 | 71.55% |
| Glucocorticoid receptor binding | + | 0.8571 | 85.71% |
| Aromatase binding | + | 0.7759 | 77.59% |
| PPAR gamma | + | 0.6578 | 65.78% |
| Honey bee toxicity | - | 0.8215 | 82.15% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| 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 | 95.48% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.71% | 91.11% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 91.83% | 94.78% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.92% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.45% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.41% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.47% | 99.23% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.03% | 91.19% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.55% | 96.09% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.52% | 93.00% |
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 | 162904853 |
| LOTUS | LTS0048178 |
| wikiData | Q105228429 |