(24E)-3,4-seco-cucurbita-4,24-diene-26-oic acid-3-ethyl ester
| Internal ID | 96ce060b-e85e-4c57-9e24-f5385752e58e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (E)-6-[(3R,3aR,5aS,6S,9bS)-6-(3-ethoxy-3-oxopropyl)-3a,5a,9b-trimethyl-7-propan-2-ylidene-2,3,4,5,6,8,9,9a-octahydro-1H-cyclopenta[a]naphthalen-3-yl]-2-methylhept-2-enoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H52O4/c1-9-36-28(33)16-14-26-24(21(2)3)13-15-27-30(26,6)19-20-31(7)25(17-18-32(27,31)8)22(4)11-10-12-23(5)29(34)35/h12,22,25-27H,9-11,13-20H2,1-8H3,(H,34,35)/b23-12+/t22?,25-,26-,27?,30+,31-,32+/m1/s1 |
| InChI Key | FOAYZEODTMPENB-JJXHTMKXSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C32H52O4 |
| Molecular Weight | 500.80 g/mol |
| Exact Mass | 500.38656014 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 8.90 |
| Atomic LogP (AlogP) | 8.36 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9918 | 99.18% |
| Caco-2 | - | 0.6113 | 61.13% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.7809 | 78.09% |
| OATP2B1 inhibitior | - | 0.7124 | 71.24% |
| OATP1B1 inhibitior | + | 0.8020 | 80.20% |
| OATP1B3 inhibitior | + | 0.9093 | 90.93% |
| MATE1 inhibitior | - | 0.6400 | 64.00% |
| OCT2 inhibitior | - | 0.5500 | 55.00% |
| BSEP inhibitior | + | 0.9354 | 93.54% |
| P-glycoprotein inhibitior | + | 0.7296 | 72.96% |
| P-glycoprotein substrate | - | 0.6513 | 65.13% |
| CYP3A4 substrate | + | 0.6847 | 68.47% |
| CYP2C9 substrate | - | 0.8074 | 80.74% |
| CYP2D6 substrate | - | 0.9167 | 91.67% |
| CYP3A4 inhibition | - | 0.7542 | 75.42% |
| CYP2C9 inhibition | - | 0.7872 | 78.72% |
| CYP2C19 inhibition | - | 0.8538 | 85.38% |
| CYP2D6 inhibition | - | 0.9005 | 90.05% |
| CYP1A2 inhibition | - | 0.8478 | 84.78% |
| CYP2C8 inhibition | + | 0.5302 | 53.02% |
| CYP inhibitory promiscuity | + | 0.5138 | 51.38% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.6109 | 61.09% |
| Eye corrosion | - | 0.9880 | 98.80% |
| Eye irritation | - | 0.9244 | 92.44% |
| Skin irritation | - | 0.5907 | 59.07% |
| Skin corrosion | - | 0.9762 | 97.62% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6686 | 66.86% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | - | 0.5125 | 51.25% |
| skin sensitisation | - | 0.6512 | 65.12% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.7392 | 73.92% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.9153 | 91.53% |
| Acute Oral Toxicity (c) | III | 0.6988 | 69.88% |
| Estrogen receptor binding | + | 0.7800 | 78.00% |
| Androgen receptor binding | + | 0.7642 | 76.42% |
| Thyroid receptor binding | + | 0.6257 | 62.57% |
| Glucocorticoid receptor binding | + | 0.8124 | 81.24% |
| Aromatase binding | + | 0.7783 | 77.83% |
| PPAR gamma | + | 0.5831 | 58.31% |
| Honey bee toxicity | - | 0.7722 | 77.22% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.5545 | 55.45% |
| 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 | 96.60% | 94.45% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 95.45% | 95.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 93.89% | 96.38% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 93.43% | 95.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.79% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.25% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.69% | 98.95% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 89.13% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.31% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.24% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.70% | 97.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.37% | 93.56% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 86.91% | 93.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.93% | 90.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.23% | 99.23% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.91% | 95.50% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.84% | 90.71% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 84.43% | 98.75% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.33% | 95.50% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 84.30% | 94.08% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.37% | 96.47% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 83.08% | 97.50% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.32% | 97.25% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.03% | 92.62% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.45% | 92.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.13% | 89.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.07% | 100.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.90% | 94.33% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.34% | 96.90% |
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 | 146682686 |
| LOTUS | LTS0251448 |
| wikiData | Q104998663 |