(24E)-3beta-acetoxy-7alpha,15alpha-dihydroxylanosta-8,24-dien-26-oic acid
| Internal ID | c6dbd8e0-d001-4e76-9460-ffd2eff5e890 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (E,6R)-6-[(3S,5R,7R,10S,13R,14R,15S,17R)-3-acetyloxy-7,15-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H50O6/c1-18(10-9-11-19(2)28(36)37)22-16-25(35)32(8)27-21(12-15-31(22,32)7)30(6)14-13-26(38-20(3)33)29(4,5)24(30)17-23(27)34/h11,18,22-26,34-35H,9-10,12-17H2,1-8H3,(H,36,37)/b19-11+/t18-,22-,23-,24+,25+,26+,30-,31-,32+/m1/s1 |
| InChI Key | OYHXDUWERFEPRP-GAJNJCMXSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C32H50O6 |
| Molecular Weight | 530.70 g/mol |
| Exact Mass | 530.36073931 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | 5.50 |
| Atomic LogP (AlogP) | 6.06 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 6 |
| (24E)-3beta-acetoxy-7alpha,15alpha-dihydroxylanosta-8,24-dien-26-oic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9910 | 99.10% |
| Caco-2 | - | 0.7226 | 72.26% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.8615 | 86.15% |
| OATP2B1 inhibitior | - | 0.5703 | 57.03% |
| OATP1B1 inhibitior | - | 0.3691 | 36.91% |
| OATP1B3 inhibitior | - | 0.3495 | 34.95% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.9183 | 91.83% |
| P-glycoprotein inhibitior | + | 0.6831 | 68.31% |
| P-glycoprotein substrate | - | 0.6011 | 60.11% |
| CYP3A4 substrate | + | 0.6809 | 68.09% |
| CYP2C9 substrate | - | 0.7828 | 78.28% |
| CYP2D6 substrate | - | 0.9079 | 90.79% |
| CYP3A4 inhibition | - | 0.7659 | 76.59% |
| CYP2C9 inhibition | - | 0.8967 | 89.67% |
| CYP2C19 inhibition | - | 0.9479 | 94.79% |
| CYP2D6 inhibition | - | 0.9376 | 93.76% |
| CYP1A2 inhibition | - | 0.8725 | 87.25% |
| CYP2C8 inhibition | + | 0.5729 | 57.29% |
| CYP inhibitory promiscuity | - | 0.8098 | 80.98% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6929 | 69.29% |
| Eye corrosion | - | 0.9953 | 99.53% |
| Eye irritation | - | 0.9327 | 93.27% |
| Skin irritation | + | 0.7286 | 72.86% |
| Skin corrosion | - | 0.9602 | 96.02% |
| Ames mutagenesis | - | 0.5937 | 59.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4409 | 44.09% |
| Micronuclear | - | 0.6700 | 67.00% |
| Hepatotoxicity | - | 0.6247 | 62.47% |
| skin sensitisation | - | 0.7222 | 72.22% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 1.0000 | 100.00% |
| Nephrotoxicity | - | 0.8412 | 84.12% |
| Acute Oral Toxicity (c) | III | 0.7156 | 71.56% |
| Estrogen receptor binding | + | 0.6509 | 65.09% |
| Androgen receptor binding | + | 0.7497 | 74.97% |
| Thyroid receptor binding | - | 0.5058 | 50.58% |
| Glucocorticoid receptor binding | + | 0.7594 | 75.94% |
| Aromatase binding | + | 0.8061 | 80.61% |
| PPAR gamma | + | 0.6476 | 64.76% |
| Honey bee toxicity | - | 0.7081 | 70.81% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5655 | 56.55% |
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.70% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.42% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.86% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.00% | 91.11% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 91.60% | 95.69% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 91.31% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.10% | 97.09% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 88.99% | 93.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 88.07% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.29% | 95.56% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.23% | 93.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.02% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.47% | 90.17% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 85.14% | 96.03% |
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 83.93% | 92.95% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.89% | 95.50% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.92% | 95.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.63% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.48% | 89.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.26% | 94.33% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.87% | 86.33% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 80.70% | 94.08% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 80.40% | 97.79% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.30% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139589712 |
| LOTUS | LTS0177851 |
| wikiData | Q105203317 |