(24E)-3beta-acetoxylanosta-7,9(11),24-trien-26-oic acid
| Internal ID | 44e7d377-868d-47f3-bda8-76111585a8cb |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (E,6R)-6-[(3S,5R,10S,13R,14R,17R)-3-acetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H48O4/c1-20(10-9-11-21(2)28(34)35)23-14-18-32(8)25-12-13-26-29(4,5)27(36-22(3)33)16-17-30(26,6)24(25)15-19-31(23,32)7/h11-12,15,20,23,26-27H,9-10,13-14,16-19H2,1-8H3,(H,34,35)/b21-11+/t20-,23-,26+,27+,30-,31-,32+/m1/s1 |
| InChI Key | FUERKWNAVROYFF-GCVMWHCASA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C32H48O4 |
| Molecular Weight | 496.70 g/mol |
| Exact Mass | 496.35526001 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 7.90 |
| Atomic LogP (AlogP) | 7.89 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| (E,6R)-6-[(3S,5R,10S,13R,14R,17R)-3-acetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid |
| (E,6R)-6-((3S,5R,10S,13R,14R,17R)-3-acetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta(a)phenanthren-17-yl)-2-methylhept-2-enoic acid |
| RefChem:68705 |
| CHEMBL4128137 |
| CHEBI:227128 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9910 | 99.10% |
| Caco-2 | - | 0.6188 | 61.88% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.8663 | 86.63% |
| OATP2B1 inhibitior | - | 0.8600 | 86.00% |
| OATP1B1 inhibitior | + | 0.6886 | 68.86% |
| OATP1B3 inhibitior | - | 0.5476 | 54.76% |
| MATE1 inhibitior | - | 0.6400 | 64.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.9745 | 97.45% |
| P-glycoprotein inhibitior | + | 0.8240 | 82.40% |
| P-glycoprotein substrate | - | 0.6238 | 62.38% |
| CYP3A4 substrate | + | 0.6724 | 67.24% |
| CYP2C9 substrate | - | 0.8074 | 80.74% |
| CYP2D6 substrate | - | 0.9167 | 91.67% |
| 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 | + | 0.5276 | 52.76% |
| 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 | - | 0.9423 | 94.23% |
| Skin irritation | + | 0.6923 | 69.23% |
| Skin corrosion | - | 0.9646 | 96.46% |
| Ames mutagenesis | - | 0.7444 | 74.44% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7097 | 70.97% |
| Micronuclear | - | 0.6700 | 67.00% |
| Hepatotoxicity | - | 0.6163 | 61.63% |
| skin sensitisation | - | 0.7128 | 71.28% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.7731 | 77.31% |
| Acute Oral Toxicity (c) | III | 0.8376 | 83.76% |
| Estrogen receptor binding | + | 0.7716 | 77.16% |
| Androgen receptor binding | + | 0.7414 | 74.14% |
| Thyroid receptor binding | + | 0.6856 | 68.56% |
| Glucocorticoid receptor binding | + | 0.8574 | 85.74% |
| Aromatase binding | + | 0.8298 | 82.98% |
| PPAR gamma | + | 0.7291 | 72.91% |
| Honey bee toxicity | - | 0.7674 | 76.74% |
| Biodegradation | - | 0.8500 | 85.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.94% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.06% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.78% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.73% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.51% | 95.56% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.39% | 93.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.54% | 97.25% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 87.49% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.27% | 91.19% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 86.20% | 94.62% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.73% | 97.09% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.10% | 93.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.08% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.46% | 100.00% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 81.43% | 94.08% |
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 | 139589586 |
| LOTUS | LTS0175716 |
| wikiData | Q105001654 |