3a-Hydroxy-6-[6-hydroxy-5-(hydroxymethyl)-6-methylhept-3-en-2-yl]-5a-methyl-4,5,6,7,8,8a-hexahydrocyclopenta[e][1]benzofuran-2-one
| Internal ID | f9f899a0-9914-4404-b559-0ae98729e16e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | 3a-hydroxy-6-[6-hydroxy-5-(hydroxymethyl)-6-methylhept-3-en-2-yl]-5a-methyl-4,5,6,7,8,8a-hexahydrocyclopenta[e][1]benzofuran-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H32O5/c1-13(5-6-14(12-22)19(2,3)24)15-7-8-16-17-11-18(23)26-21(17,25)10-9-20(15,16)4/h5-6,11,13-16,22,24-25H,7-10,12H2,1-4H3 |
| InChI Key | KNOYIRAECGPNAK-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 | 2.00 |
| Atomic LogP (AlogP) | 2.56 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 3a-Hydroxy-6-[6-hydroxy-5-(hydroxymethyl)-6-methylhept-3-en-2-yl]-5a-methyl-4,5,6,7,8,8a-hexahydrocyclopenta[e][1]benzofuran-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/3bbeafa0-8557-11ee-ba2f-4dce5b654feb.jpg "2D Structure of 3a-Hydroxy-6-[6-hydroxy-5-(hydroxymethyl)-6-methylhept-3-en-2-yl]-5a-methyl-4,5,6,7,8,8a-hexahydrocyclopenta[e][1]benzofuran-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9815 | 98.15% |
| Caco-2 | + | 0.5000 | 50.00% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7888 | 78.88% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8628 | 86.28% |
| OATP1B3 inhibitior | + | 0.9105 | 91.05% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | + | 0.5641 | 56.41% |
| BSEP inhibitior | + | 0.7116 | 71.16% |
| P-glycoprotein inhibitior | - | 0.6358 | 63.58% |
| P-glycoprotein substrate | - | 0.6135 | 61.35% |
| CYP3A4 substrate | + | 0.6322 | 63.22% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8953 | 89.53% |
| CYP3A4 inhibition | - | 0.7059 | 70.59% |
| CYP2C9 inhibition | - | 0.8143 | 81.43% |
| CYP2C19 inhibition | - | 0.9197 | 91.97% |
| CYP2D6 inhibition | - | 0.9417 | 94.17% |
| CYP1A2 inhibition | - | 0.8202 | 82.02% |
| CYP2C8 inhibition | - | 0.7522 | 75.22% |
| CYP inhibitory promiscuity | - | 0.8447 | 84.47% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5559 | 55.59% |
| Eye corrosion | - | 0.9898 | 98.98% |
| Eye irritation | - | 0.9818 | 98.18% |
| Skin irritation | + | 0.5158 | 51.58% |
| Skin corrosion | - | 0.9418 | 94.18% |
| Ames mutagenesis | - | 0.6970 | 69.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7702 | 77.02% |
| Micronuclear | - | 0.8800 | 88.00% |
| Hepatotoxicity | - | 0.6038 | 60.38% |
| skin sensitisation | - | 0.8660 | 86.60% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.8669 | 86.69% |
| Acute Oral Toxicity (c) | III | 0.6357 | 63.57% |
| Estrogen receptor binding | + | 0.8441 | 84.41% |
| Androgen receptor binding | + | 0.6506 | 65.06% |
| Thyroid receptor binding | + | 0.7621 | 76.21% |
| Glucocorticoid receptor binding | + | 0.7485 | 74.85% |
| Aromatase binding | + | 0.5401 | 54.01% |
| PPAR gamma | + | 0.6013 | 60.13% |
| Honey bee toxicity | - | 0.8761 | 87.61% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9695 | 96.95% |
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 | 98.93% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.29% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.80% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.75% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.93% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.48% | 85.14% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 89.45% | 82.69% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.29% | 97.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 87.77% | 95.93% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.39% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.86% | 94.45% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.57% | 97.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.28% | 95.89% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 85.28% | 99.43% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 84.76% | 95.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.73% | 89.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.16% | 96.77% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.65% | 96.43% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.22% | 100.00% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 80.19% | 94.66% |
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 | 75238902 |
| LOTUS | LTS0234882 |
| wikiData | Q104170448 |