[4-(2-hydroxy-4-methylpent-3-enylidene)-7-methyl-11-methylidene-3-oxo-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-9-yl] acetate
| Internal ID | 24c2ae65-1010-4860-8cc0-bbf091cb08da |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | [4-(2-hydroxy-4-methylpent-3-enylidene)-7-methyl-11-methylidene-3-oxo-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-9-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H30O5/c1-13(2)8-17(24)11-20-19-7-6-14(3)9-18(27-16(5)23)10-15(4)21(19)12-26-22(20)25/h8-9,11,17-19,21,24H,4,6-7,10,12H2,1-3,5H3 |
| InChI Key | ZGAHUHRHYLVQEU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H30O5 |
| Molecular Weight | 374.50 g/mol |
| Exact Mass | 374.20932405 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 3.65 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of [4-(2-hydroxy-4-methylpent-3-enylidene)-7-methyl-11-methylidene-3-oxo-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-9-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/987cf0a0-85af-11ee-ba5b-53ef2b3cb102.jpg "2D Structure of [4-(2-hydroxy-4-methylpent-3-enylidene)-7-methyl-11-methylidene-3-oxo-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-9-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9717 | 97.17% |
| Caco-2 | + | 0.6954 | 69.54% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.8435 | 84.35% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8786 | 87.86% |
| OATP1B3 inhibitior | + | 0.9133 | 91.33% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.8328 | 83.28% |
| P-glycoprotein inhibitior | + | 0.6195 | 61.95% |
| P-glycoprotein substrate | - | 0.6885 | 68.85% |
| CYP3A4 substrate | + | 0.6593 | 65.93% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9014 | 90.14% |
| CYP3A4 inhibition | + | 0.5000 | 50.00% |
| CYP2C9 inhibition | - | 0.8186 | 81.86% |
| CYP2C19 inhibition | - | 0.7734 | 77.34% |
| CYP2D6 inhibition | - | 0.9079 | 90.79% |
| CYP1A2 inhibition | + | 0.5423 | 54.23% |
| CYP2C8 inhibition | - | 0.5847 | 58.47% |
| CYP inhibitory promiscuity | - | 0.9598 | 95.98% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.7290 | 72.90% |
| Eye corrosion | - | 0.9797 | 97.97% |
| Eye irritation | - | 0.8874 | 88.74% |
| Skin irritation | - | 0.6182 | 61.82% |
| Skin corrosion | - | 0.9583 | 95.83% |
| Ames mutagenesis | - | 0.5000 | 50.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6929 | 69.29% |
| Micronuclear | - | 0.8000 | 80.00% |
| Hepatotoxicity | + | 0.5806 | 58.06% |
| skin sensitisation | - | 0.7099 | 70.99% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.6059 | 60.59% |
| Mitochondrial toxicity | - | 0.5375 | 53.75% |
| Nephrotoxicity | + | 0.4685 | 46.85% |
| Acute Oral Toxicity (c) | III | 0.6372 | 63.72% |
| Estrogen receptor binding | - | 0.4907 | 49.07% |
| Androgen receptor binding | + | 0.6299 | 62.99% |
| Thyroid receptor binding | - | 0.6326 | 63.26% |
| Glucocorticoid receptor binding | + | 0.6575 | 65.75% |
| Aromatase binding | - | 0.7313 | 73.13% |
| PPAR gamma | - | 0.5539 | 55.39% |
| Honey bee toxicity | - | 0.6973 | 69.73% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.7100 | 71.00% |
| Fish aquatic toxicity | + | 0.9911 | 99.11% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.57% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.57% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.87% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.70% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.24% | 89.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.45% | 91.19% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.62% | 99.17% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.50% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.34% | 99.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.11% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.71% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.75% | 95.89% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.04% | 93.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.48% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.43% | 86.33% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.62% | 95.50% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.55% | 96.47% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.29% | 94.73% |
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 | 75080128 |
| LOTUS | LTS0269348 |
| wikiData | Q105374994 |