6-(5,6-Dihydroxy-5,6-dimethylhept-3-en-2-yl)-8a-hydroxy-5a-methyl-3a,4,5,6,7,8-hexahydrocyclopenta[e][1]benzofuran-2-one
| Internal ID | 1ef7db4a-b316-4681-b6dd-e17e7d9b61eb |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | 6-(5,6-dihydroxy-5,6-dimethylhept-3-en-2-yl)-8a-hydroxy-5a-methyl-3a,4,5,6,7,8-hexahydrocyclopenta[e][1]benzofuran-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H32O5/c1-13(6-10-20(5,24)18(2,3)23)14-7-11-21(25)15-12-17(22)26-16(15)8-9-19(14,21)4/h6,10,12-14,16,23-25H,7-9,11H2,1-5H3 |
| InChI Key | KJLCZLBABYCKPW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H32O5 |
| Molecular Weight | 364.50 g/mol |
| Exact Mass | 364.22497412 g/mol |
| Topological Polar Surface Area (TPSA) | 87.00 Ų |
| XlogP | 1.20 |
| Atomic LogP (AlogP) | 2.49 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 6-(5,6-Dihydroxy-5,6-dimethylhept-3-en-2-yl)-8a-hydroxy-5a-methyl-3a,4,5,6,7,8-hexahydrocyclopenta[e][1]benzofuran-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/7e3d66b0-85b3-11ee-86df-37a09c2d24dc.jpg "2D Structure of 6-(5,6-Dihydroxy-5,6-dimethylhept-3-en-2-yl)-8a-hydroxy-5a-methyl-3a,4,5,6,7,8-hexahydrocyclopenta[e][1]benzofuran-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9844 | 98.44% |
| Caco-2 | + | 0.5877 | 58.77% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7844 | 78.44% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8655 | 86.55% |
| OATP1B3 inhibitior | + | 0.9155 | 91.55% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6571 | 65.71% |
| BSEP inhibitior | - | 0.6722 | 67.22% |
| P-glycoprotein inhibitior | - | 0.7729 | 77.29% |
| P-glycoprotein substrate | - | 0.7254 | 72.54% |
| CYP3A4 substrate | + | 0.6246 | 62.46% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9087 | 90.87% |
| CYP3A4 inhibition | - | 0.7347 | 73.47% |
| CYP2C9 inhibition | - | 0.7524 | 75.24% |
| CYP2C19 inhibition | - | 0.7384 | 73.84% |
| CYP2D6 inhibition | - | 0.9464 | 94.64% |
| CYP1A2 inhibition | - | 0.5590 | 55.90% |
| CYP2C8 inhibition | - | 0.6699 | 66.99% |
| CYP inhibitory promiscuity | - | 0.9486 | 94.86% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5059 | 50.59% |
| Eye corrosion | - | 0.9892 | 98.92% |
| Eye irritation | - | 0.9813 | 98.13% |
| Skin irritation | + | 0.6349 | 63.49% |
| Skin corrosion | - | 0.9095 | 90.95% |
| Ames mutagenesis | - | 0.6970 | 69.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3609 | 36.09% |
| Micronuclear | - | 0.8700 | 87.00% |
| Hepatotoxicity | + | 0.5699 | 56.99% |
| skin sensitisation | - | 0.7747 | 77.47% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.6144 | 61.44% |
| Acute Oral Toxicity (c) | I | 0.4161 | 41.61% |
| Estrogen receptor binding | + | 0.7976 | 79.76% |
| Androgen receptor binding | + | 0.7253 | 72.53% |
| Thyroid receptor binding | + | 0.7268 | 72.68% |
| Glucocorticoid receptor binding | + | 0.7167 | 71.67% |
| Aromatase binding | + | 0.6266 | 62.66% |
| PPAR gamma | + | 0.5277 | 52.77% |
| Honey bee toxicity | - | 0.8276 | 82.76% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9853 | 98.53% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.37% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.97% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.41% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.39% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.75% | 95.89% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.65% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.42% | 94.45% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.26% | 97.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.00% | 97.09% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.79% | 91.07% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.24% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.15% | 100.00% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 82.88% | 95.71% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.64% | 99.23% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.18% | 96.77% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.19% | 93.56% |
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 | 75238901 |
| LOTUS | LTS0015673 |
| wikiData | Q104170332 |