4H-4,9a-Methanocyclopent[d]oxocin-2(1H)-one, hexahydro-6a,7-dihydroxy-6-(hydroxymethyl)-5,6,9-trimethyl-
| Internal ID | ca289174-c964-4281-ace2-614b03e681e0 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | 4,5-dihydroxy-6-(hydroxymethyl)-2,6,7-trimethyl-9-oxatricyclo[6.3.1.01,5]dodecan-10-one |
| SMILES (Canonical) | CC1CC(C2(C13CC(C(C2(C)CO)C)OC(=O)C3)O)O |
| SMILES (Isomeric) | CC1CC(C2(C13CC(C(C2(C)CO)C)OC(=O)C3)O)O |
| InChI | InChI=1S/C15H24O5/c1-8-4-11(17)15(19)13(3,7-16)9(2)10-5-14(8,15)6-12(18)20-10/h8-11,16-17,19H,4-7H2,1-3H3 |
| InChI Key | ZOGSYYGIIXOAJT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H24O5 |
| Molecular Weight | 284.35 g/mol |
| Exact Mass | 284.16237386 g/mol |
| Topological Polar Surface Area (TPSA) | 87.00 Ų |
| XlogP | 1.00 |
| Atomic LogP (AlogP) | 0.46 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| NSC666456 |
| 4H-4,9a-Methanocyclopent[d]oxocin-2(1H)-one, hexahydro-6a,7-dihydroxy-6-(hydroxymethyl)-5,6,9-trimethyl- |
![2D Structure of 4H-4,9a-Methanocyclopent[d]oxocin-2(1H)-one, hexahydro-6a,7-dihydroxy-6-(hydroxymethyl)-5,6,9-trimethyl-](https://plantaedb.com/storage/docs/compounds/2023/11/dd1ac620-83e7-11ee-be71-bfaeb98e7a98.jpg "2D Structure of 4H-4,9a-Methanocyclopent[d]oxocin-2(1H)-one, hexahydro-6a,7-dihydroxy-6-(hydroxymethyl)-5,6,9-trimethyl-")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7253 | 72.53% |
| Caco-2 | - | 0.5429 | 54.29% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6089 | 60.89% |
| OATP2B1 inhibitior | - | 0.8502 | 85.02% |
| OATP1B1 inhibitior | + | 0.8998 | 89.98% |
| OATP1B3 inhibitior | + | 0.9277 | 92.77% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8567 | 85.67% |
| BSEP inhibitior | - | 0.9133 | 91.33% |
| P-glycoprotein inhibitior | - | 0.9280 | 92.80% |
| P-glycoprotein substrate | - | 0.6948 | 69.48% |
| CYP3A4 substrate | + | 0.6033 | 60.33% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8479 | 84.79% |
| CYP3A4 inhibition | - | 0.8860 | 88.60% |
| CYP2C9 inhibition | - | 0.9439 | 94.39% |
| CYP2C19 inhibition | - | 0.9359 | 93.59% |
| CYP2D6 inhibition | - | 0.9673 | 96.73% |
| CYP1A2 inhibition | - | 0.8367 | 83.67% |
| CYP2C8 inhibition | - | 0.9101 | 91.01% |
| CYP inhibitory promiscuity | - | 0.9775 | 97.75% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.7147 | 71.47% |
| Eye corrosion | - | 0.9931 | 99.31% |
| Eye irritation | - | 0.9718 | 97.18% |
| Skin irritation | - | 0.6272 | 62.72% |
| Skin corrosion | - | 0.9529 | 95.29% |
| Ames mutagenesis | - | 0.5254 | 52.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6359 | 63.59% |
| Micronuclear | - | 0.7800 | 78.00% |
| Hepatotoxicity | - | 0.5925 | 59.25% |
| skin sensitisation | - | 0.9238 | 92.38% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.6336 | 63.36% |
| Acute Oral Toxicity (c) | I | 0.3975 | 39.75% |
| Estrogen receptor binding | + | 0.5715 | 57.15% |
| Androgen receptor binding | + | 0.5753 | 57.53% |
| Thyroid receptor binding | + | 0.5237 | 52.37% |
| Glucocorticoid receptor binding | - | 0.5068 | 50.68% |
| Aromatase binding | - | 0.5285 | 52.85% |
| PPAR gamma | - | 0.7043 | 70.43% |
| Honey bee toxicity | - | 0.8547 | 85.47% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.8726 | 87.26% |
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 | 94.99% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.26% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.95% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.16% | 85.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.88% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.68% | 96.09% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.12% | 96.95% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 83.23% | 98.03% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.10% | 95.56% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 81.79% | 97.79% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.68% | 94.45% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 81.46% | 86.92% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.11% | 86.33% |
| CHEMBL3572 | P11597 | Cholesteryl ester transfer protein | 80.58% | 92.67% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.58% | 89.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 495693 |
| LOTUS | LTS0079664 |
| wikiData | Q105380469 |