6-(7-Hydroxy-3a-methyl-8-oxo-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-1-yl)-2-methylhept-2-enoic acid
| Internal ID | cf8a43b0-3be3-4e51-93e5-85c979f4c218 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 6-(7-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)11-15-18(26-21)8-7-17(22)19(15)23/h6,9,12,16-17,22H,4-5,7-8,10-11H2,1-3H3,(H,24,25) |
| InChI Key | YHNVJMCINAHYRP-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 | 2.60 |
| 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-(7-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/2023/11/93146580-8655-11ee-9f99-3b8ff7dd5ce6.jpg "2D Structure of 6-(7-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 | + | 0.9719 | 97.19% |
| Caco-2 | + | 0.5541 | 55.41% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7738 | 77.38% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8521 | 85.21% |
| OATP1B3 inhibitior | + | 0.9063 | 90.63% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.5553 | 55.53% |
| BSEP inhibitior | + | 0.7662 | 76.62% |
| P-glycoprotein inhibitior | - | 0.6116 | 61.16% |
| P-glycoprotein substrate | - | 0.6288 | 62.88% |
| CYP3A4 substrate | + | 0.6166 | 61.66% |
| CYP2C9 substrate | + | 0.6079 | 60.79% |
| CYP2D6 substrate | - | 0.8966 | 89.66% |
| CYP3A4 inhibition | - | 0.6565 | 65.65% |
| CYP2C9 inhibition | - | 0.9349 | 93.49% |
| CYP2C19 inhibition | - | 0.9042 | 90.42% |
| CYP2D6 inhibition | - | 0.9616 | 96.16% |
| CYP1A2 inhibition | - | 0.8484 | 84.84% |
| CYP2C8 inhibition | - | 0.8077 | 80.77% |
| CYP inhibitory promiscuity | - | 0.9540 | 95.40% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.5866 | 58.66% |
| Eye corrosion | - | 0.9937 | 99.37% |
| Eye irritation | - | 0.9596 | 95.96% |
| Skin irritation | + | 0.7520 | 75.20% |
| Skin corrosion | - | 0.9201 | 92.01% |
| Ames mutagenesis | - | 0.6144 | 61.44% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5815 | 58.15% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | - | 0.5750 | 57.50% |
| skin sensitisation | - | 0.8726 | 87.26% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | - | 0.7888 | 78.88% |
| Acute Oral Toxicity (c) | I | 0.5170 | 51.70% |
| Estrogen receptor binding | + | 0.8036 | 80.36% |
| Androgen receptor binding | + | 0.5560 | 55.60% |
| Thyroid receptor binding | + | 0.6317 | 63.17% |
| Glucocorticoid receptor binding | + | 0.9175 | 91.75% |
| Aromatase binding | + | 0.5550 | 55.50% |
| PPAR gamma | + | 0.6263 | 62.63% |
| Honey bee toxicity | - | 0.8734 | 87.34% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9829 | 98.29% |
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 | 98.35% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.31% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 96.93% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.38% | 96.09% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 92.50% | 96.38% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.64% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.65% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.31% | 97.09% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 86.21% | 96.47% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.03% | 93.56% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 84.77% | 98.75% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 84.62% | 93.04% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.24% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.01% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.32% | 90.71% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.91% | 91.19% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.84% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.78% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.09% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.74% | 99.23% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.30% | 95.89% |
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 | 162814812 |
| LOTUS | LTS0218722 |
| wikiData | Q104201712 |