(24E)-15alpha-acetoxy-3-oxolanosta-8,24-dien-26-oic acid
| Internal ID | b57b5113-6667-43bf-b2e2-28e3feab4436 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (E,6R)-6-[(5R,10S,13R,14R,15S,17R)-15-acetyloxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H48O5/c1-19(10-9-11-20(2)28(35)36)24-18-27(37-21(3)33)32(8)23-12-13-25-29(4,5)26(34)15-16-30(25,6)22(23)14-17-31(24,32)7/h11,19,24-25,27H,9-10,12-18H2,1-8H3,(H,35,36)/b20-11+/t19-,24-,25+,27+,30-,31-,32-/m1/s1 |
| InChI Key | WRCXINQQYBRTRH-JBOPJBCTSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C32H48O5 |
| Molecular Weight | 512.70 g/mol |
| Exact Mass | 512.35017463 g/mol |
| Topological Polar Surface Area (TPSA) | 80.70 Ų |
| XlogP | 6.50 |
| Atomic LogP (AlogP) | 7.29 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| (24E)-15alpha-acetoxy-3-oxolanosta-8,24-dien-26-oic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9910 | 99.10% |
| Caco-2 | - | 0.6256 | 62.56% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.8663 | 86.63% |
| OATP2B1 inhibitior | - | 0.7235 | 72.35% |
| OATP1B1 inhibitior | - | 0.3178 | 31.78% |
| OATP1B3 inhibitior | - | 0.5476 | 54.76% |
| MATE1 inhibitior | - | 0.5200 | 52.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.9548 | 95.48% |
| P-glycoprotein inhibitior | + | 0.7573 | 75.73% |
| P-glycoprotein substrate | - | 0.6673 | 66.73% |
| CYP3A4 substrate | + | 0.6816 | 68.16% |
| CYP2C9 substrate | - | 0.8058 | 80.58% |
| CYP2D6 substrate | - | 0.9141 | 91.41% |
| CYP3A4 inhibition | - | 0.7845 | 78.45% |
| CYP2C9 inhibition | - | 0.8777 | 87.77% |
| CYP2C19 inhibition | - | 0.9204 | 92.04% |
| CYP2D6 inhibition | - | 0.9441 | 94.41% |
| CYP1A2 inhibition | - | 0.7449 | 74.49% |
| CYP2C8 inhibition | + | 0.5198 | 51.98% |
| CYP inhibitory promiscuity | - | 0.8075 | 80.75% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6786 | 67.86% |
| Eye corrosion | - | 0.9951 | 99.51% |
| Eye irritation | - | 0.9293 | 92.93% |
| Skin irritation | + | 0.6923 | 69.23% |
| Skin corrosion | - | 0.9646 | 96.46% |
| Ames mutagenesis | - | 0.5954 | 59.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4749 | 47.49% |
| Micronuclear | - | 0.6700 | 67.00% |
| Hepatotoxicity | - | 0.5406 | 54.06% |
| skin sensitisation | - | 0.7128 | 71.28% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.7926 | 79.26% |
| Acute Oral Toxicity (c) | III | 0.8376 | 83.76% |
| Estrogen receptor binding | + | 0.7464 | 74.64% |
| Androgen receptor binding | + | 0.7011 | 70.11% |
| Thyroid receptor binding | + | 0.6325 | 63.25% |
| Glucocorticoid receptor binding | + | 0.8507 | 85.07% |
| Aromatase binding | + | 0.8128 | 81.28% |
| PPAR gamma | + | 0.6702 | 67.02% |
| Honey bee toxicity | - | 0.7823 | 78.23% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 97.72% | 95.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.03% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.87% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.80% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.53% | 94.45% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 91.26% | 93.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.52% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.26% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.39% | 95.56% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 88.79% | 95.69% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.80% | 82.69% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 86.79% | 97.05% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.27% | 95.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.96% | 99.23% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 85.75% | 93.04% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.30% | 86.33% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.04% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.03% | 93.56% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 82.52% | 98.33% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 81.90% | 93.31% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 81.86% | 96.03% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.42% | 100.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.44% | 85.14% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.43% | 94.75% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 139589707 |
| LOTUS | LTS0009797 |
| wikiData | Q105311172 |