(1S,2R,4S,5R,8S,11R,13R,14S,17R,18S,20R,21R,24R)-2,20,21-trihydroxy-5,8,11,14,17,24-hexamethyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracosane-11-carboxylic acid
| Internal ID | cad357e2-dc04-4a6f-8acb-96d8a5007731 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (1S,2R,4S,5R,8S,11R,13R,14S,17R,18S,20R,21R,24R)-2,20,21-trihydroxy-5,8,11,14,17,24-hexamethyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracosane-11-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H48O6/c1-17-29-16-36-30(17,35)22(32)14-19(29)26(4)10-12-28(6)20-15-25(3,23(33)34)8-7-24(20,2)9-11-27(28,5)18(26)13-21(29)31/h17-22,31-32,35H,7-16H2,1-6H3,(H,33,34)/t17-,18+,19+,20-,21-,22-,24-,25-,26-,27-,28+,29-,30-/m1/s1 |
| InChI Key | AVUJRZZPEKNXMR-OZGHCOKWSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H48O6 |
| Molecular Weight | 504.70 g/mol |
| Exact Mass | 504.34508925 g/mol |
| Topological Polar Surface Area (TPSA) | 107.00 Ų |
| XlogP | 5.10 |
| Atomic LogP (AlogP) | 4.59 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (1S,2R,4S,5R,8S,11R,13R,14S,17R,18S,20R,21R,24R)-2,20,21-trihydroxy-5,8,11,14,17,24-hexamethyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracosane-11-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/2127e0a0-8452-11ee-82ad-05a692c98e48.jpg "2D Structure of (1S,2R,4S,5R,8S,11R,13R,14S,17R,18S,20R,21R,24R)-2,20,21-trihydroxy-5,8,11,14,17,24-hexamethyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracosane-11-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9512 | 95.12% |
| Caco-2 | - | 0.6896 | 68.96% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.7237 | 72.37% |
| OATP2B1 inhibitior | - | 0.5715 | 57.15% |
| OATP1B1 inhibitior | + | 0.9127 | 91.27% |
| OATP1B3 inhibitior | + | 0.9416 | 94.16% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7292 | 72.92% |
| BSEP inhibitior | + | 0.6999 | 69.99% |
| P-glycoprotein inhibitior | - | 0.6605 | 66.05% |
| P-glycoprotein substrate | - | 0.6077 | 60.77% |
| CYP3A4 substrate | + | 0.6225 | 62.25% |
| CYP2C9 substrate | - | 0.8114 | 81.14% |
| CYP2D6 substrate | - | 0.8508 | 85.08% |
| CYP3A4 inhibition | - | 0.7992 | 79.92% |
| CYP2C9 inhibition | - | 0.8391 | 83.91% |
| CYP2C19 inhibition | - | 0.8212 | 82.12% |
| CYP2D6 inhibition | - | 0.9665 | 96.65% |
| CYP1A2 inhibition | - | 0.7346 | 73.46% |
| CYP2C8 inhibition | - | 0.7237 | 72.37% |
| CYP inhibitory promiscuity | - | 0.9835 | 98.35% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6013 | 60.13% |
| Eye corrosion | - | 0.9916 | 99.16% |
| Eye irritation | - | 0.9324 | 93.24% |
| Skin irritation | + | 0.4901 | 49.01% |
| Skin corrosion | - | 0.9253 | 92.53% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4403 | 44.03% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | - | 0.6375 | 63.75% |
| skin sensitisation | - | 0.9121 | 91.21% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | + | 0.7167 | 71.67% |
| Acute Oral Toxicity (c) | III | 0.3777 | 37.77% |
| Estrogen receptor binding | + | 0.6365 | 63.65% |
| Androgen receptor binding | + | 0.6890 | 68.90% |
| Thyroid receptor binding | + | 0.6020 | 60.20% |
| Glucocorticoid receptor binding | + | 0.6660 | 66.60% |
| Aromatase binding | + | 0.7170 | 71.70% |
| PPAR gamma | + | 0.6135 | 61.35% |
| Honey bee toxicity | - | 0.6702 | 67.02% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.9605 | 96.05% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.95% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.77% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.68% | 99.23% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.27% | 92.94% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.06% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.36% | 91.19% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 83.64% | 89.34% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.51% | 96.95% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 83.17% | 98.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.04% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.81% | 97.25% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 82.57% | 89.50% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.50% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.46% | 97.09% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.29% | 93.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 80.85% | 96.38% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162900009 |
| LOTUS | LTS0180594 |
| wikiData | Q104919844 |