(24E)-7alpha-methoxy-3-oxolanosta-8,24-dien-26-oic acid
| Internal ID | c1c102c1-fa00-4529-87c7-f4df6675642f |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (E,6R)-6-[(5R,7R,10S,13R,14R,17R)-7-methoxy-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/C31H48O4/c1-19(10-9-11-20(2)27(33)34)21-12-17-31(7)26-22(13-16-30(21,31)6)29(5)15-14-25(32)28(3,4)24(29)18-23(26)35-8/h11,19,21,23-24H,9-10,12-18H2,1-8H3,(H,33,34)/b20-11+/t19-,21-,23-,24+,29-,30-,31+/m1/s1 |
| InChI Key | HHUQHJBNJSLZJF-GBJMNYASSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C31H48O4 |
| Molecular Weight | 484.70 g/mol |
| Exact Mass | 484.35526001 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 6.50 |
| Atomic LogP (AlogP) | 7.38 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| (24E)-7alpha-methoxy-3-oxolanosta-8,24-dien-26-oic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9898 | 98.98% |
| Caco-2 | - | 0.5652 | 56.52% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.8684 | 86.84% |
| OATP2B1 inhibitior | - | 0.7188 | 71.88% |
| OATP1B1 inhibitior | + | 0.7237 | 72.37% |
| OATP1B3 inhibitior | - | 0.4477 | 44.77% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.9398 | 93.98% |
| P-glycoprotein inhibitior | + | 0.7152 | 71.52% |
| P-glycoprotein substrate | - | 0.6140 | 61.40% |
| CYP3A4 substrate | + | 0.6785 | 67.85% |
| CYP2C9 substrate | - | 0.8058 | 80.58% |
| CYP2D6 substrate | - | 0.9074 | 90.74% |
| CYP3A4 inhibition | - | 0.7708 | 77.08% |
| CYP2C9 inhibition | - | 0.8295 | 82.95% |
| CYP2C19 inhibition | - | 0.9085 | 90.85% |
| CYP2D6 inhibition | - | 0.9436 | 94.36% |
| CYP1A2 inhibition | - | 0.7318 | 73.18% |
| CYP2C8 inhibition | + | 0.5414 | 54.14% |
| CYP inhibitory promiscuity | - | 0.8238 | 82.38% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9620 | 96.20% |
| Carcinogenicity (trinary) | Non-required | 0.6937 | 69.37% |
| Eye corrosion | - | 0.9948 | 99.48% |
| Eye irritation | - | 0.9295 | 92.95% |
| Skin irritation | + | 0.5898 | 58.98% |
| Skin corrosion | - | 0.9679 | 96.79% |
| Ames mutagenesis | - | 0.6354 | 63.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6466 | 64.66% |
| Micronuclear | - | 0.6700 | 67.00% |
| Hepatotoxicity | - | 0.6822 | 68.22% |
| skin sensitisation | - | 0.7657 | 76.57% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.6641 | 66.41% |
| Acute Oral Toxicity (c) | III | 0.7717 | 77.17% |
| Estrogen receptor binding | + | 0.7424 | 74.24% |
| Androgen receptor binding | + | 0.7500 | 75.00% |
| Thyroid receptor binding | + | 0.6920 | 69.20% |
| Glucocorticoid receptor binding | + | 0.8519 | 85.19% |
| Aromatase binding | + | 0.7999 | 79.99% |
| PPAR gamma | + | 0.7374 | 73.74% |
| Honey bee toxicity | - | 0.7256 | 72.56% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9968 | 99.68% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.09% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.96% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.62% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.25% | 96.09% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 93.14% | 95.69% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.62% | 91.19% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 89.96% | 93.31% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 89.87% | 93.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.47% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.42% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.52% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.47% | 94.75% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 84.41% | 93.04% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.10% | 86.33% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.46% | 95.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.37% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.47% | 82.69% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 81.22% | 98.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.14% | 100.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.63% | 92.62% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139589585 |
| LOTUS | LTS0013006 |
| wikiData | Q105028592 |