6-(5-Hydroxy-3a-methyl-8-oxo-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-1-yl)-2-methylhept-2-enoic acid
| Internal ID | 51139ede-5a83-4b98-ba8d-145b8fcfd85f |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 6-(5-hydroxy-3a-methyl-8-oxo-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-1-yl)-2-methylhept-2-enoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H28O5/c1-12(5-4-6-13(2)20(24)25)14-9-10-21(3)16(14)11-15-17(22)7-8-18(23)19(15)26-21/h6,9,12,16,18,23H,4-5,7-8,10-11H2,1-3H3,(H,24,25) |
| InChI Key | VBPRIRXBMCHFDW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H28O5 |
| Molecular Weight | 360.40 g/mol |
| Exact Mass | 360.19367399 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 3.54 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 6-(5-Hydroxy-3a-methyl-8-oxo-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-1-yl)-2-methylhept-2-enoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/45a0be40-86fd-11ee-8263-5f8a678e7ca9.jpg "2D Structure of 6-(5-Hydroxy-3a-methyl-8-oxo-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-1-yl)-2-methylhept-2-enoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9756 | 97.56% |
| Caco-2 | + | 0.6480 | 64.80% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7629 | 76.29% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8532 | 85.32% |
| OATP1B3 inhibitior | + | 0.8999 | 89.99% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6053 | 60.53% |
| BSEP inhibitior | + | 0.6668 | 66.68% |
| P-glycoprotein inhibitior | - | 0.6555 | 65.55% |
| P-glycoprotein substrate | - | 0.6210 | 62.10% |
| CYP3A4 substrate | + | 0.6073 | 60.73% |
| CYP2C9 substrate | + | 0.5973 | 59.73% |
| CYP2D6 substrate | - | 0.8936 | 89.36% |
| CYP3A4 inhibition | - | 0.7411 | 74.11% |
| CYP2C9 inhibition | - | 0.9140 | 91.40% |
| CYP2C19 inhibition | - | 0.8839 | 88.39% |
| CYP2D6 inhibition | - | 0.9503 | 95.03% |
| CYP1A2 inhibition | - | 0.8301 | 83.01% |
| CYP2C8 inhibition | - | 0.7823 | 78.23% |
| CYP inhibitory promiscuity | - | 0.9540 | 95.40% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.6047 | 60.47% |
| Eye corrosion | - | 0.9917 | 99.17% |
| Eye irritation | - | 0.9547 | 95.47% |
| Skin irritation | + | 0.6621 | 66.21% |
| Skin corrosion | - | 0.9274 | 92.74% |
| Ames mutagenesis | - | 0.6344 | 63.44% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5142 | 51.42% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | - | 0.8574 | 85.74% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | - | 0.8587 | 85.87% |
| Acute Oral Toxicity (c) | I | 0.3463 | 34.63% |
| Estrogen receptor binding | + | 0.6754 | 67.54% |
| Androgen receptor binding | - | 0.4948 | 49.48% |
| Thyroid receptor binding | + | 0.6195 | 61.95% |
| Glucocorticoid receptor binding | + | 0.8878 | 88.78% |
| Aromatase binding | - | 0.5747 | 57.47% |
| PPAR gamma | + | 0.6045 | 60.45% |
| Honey bee toxicity | - | 0.8588 | 85.88% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9714 | 97.14% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.25% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.75% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.06% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.76% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.54% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.91% | 95.56% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 87.61% | 96.38% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.48% | 93.56% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 87.26% | 93.04% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.43% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.48% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.32% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.93% | 91.19% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.93% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.56% | 99.23% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.32% | 90.17% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.13% | 99.17% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.02% | 90.71% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.79% | 100.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.57% | 96.47% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.45% | 97.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163064419 |
| LOTUS | LTS0219153 |
| wikiData | Q104199203 |