9-Hydroxy-1-methyl-2-(6-methylheptan-2-yl)-5-oxatricyclo[6.3.1.04,12]dodecan-6-one
| Internal ID | 01ac10e5-d629-4ca5-afc6-a0a895d93ee7 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | 9-hydroxy-1-methyl-2-(6-methylheptan-2-yl)-5-oxatricyclo[6.3.1.04,12]dodecan-6-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H34O3/c1-12(2)6-5-7-13(3)15-11-17-19-14(10-18(22)23-17)16(21)8-9-20(15,19)4/h12-17,19,21H,5-11H2,1-4H3 |
| InChI Key | ZMZGVKFGMPZNMA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H34O3 |
| Molecular Weight | 322.50 g/mol |
| Exact Mass | 322.25079494 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 5.10 |
| Atomic LogP (AlogP) | 4.18 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 9-Hydroxy-1-methyl-2-(6-methylheptan-2-yl)-5-oxatricyclo[6.3.1.04,12]dodecan-6-one](https://plantaedb.com/storage/docs/compounds/2023/11/9-hydroxy-1-methyl-2-6-methylheptan-2-yl-5-oxatricyclo6310412dodecan-6-one.jpg "2D Structure of 9-Hydroxy-1-methyl-2-(6-methylheptan-2-yl)-5-oxatricyclo[6.3.1.04,12]dodecan-6-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9925 | 99.25% |
| Caco-2 | + | 0.6473 | 64.73% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7258 | 72.58% |
| OATP2B1 inhibitior | - | 0.8624 | 86.24% |
| OATP1B1 inhibitior | + | 0.9083 | 90.83% |
| OATP1B3 inhibitior | + | 0.9490 | 94.90% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | - | 0.6869 | 68.69% |
| P-glycoprotein inhibitior | - | 0.7742 | 77.42% |
| P-glycoprotein substrate | + | 0.6050 | 60.50% |
| CYP3A4 substrate | + | 0.6828 | 68.28% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8231 | 82.31% |
| CYP3A4 inhibition | - | 0.8444 | 84.44% |
| CYP2C9 inhibition | - | 0.8831 | 88.31% |
| CYP2C19 inhibition | - | 0.9337 | 93.37% |
| CYP2D6 inhibition | - | 0.9699 | 96.99% |
| CYP1A2 inhibition | - | 0.9508 | 95.08% |
| CYP2C8 inhibition | - | 0.8460 | 84.60% |
| CYP inhibitory promiscuity | - | 0.9806 | 98.06% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.7548 | 75.48% |
| Eye corrosion | - | 0.9911 | 99.11% |
| Eye irritation | - | 0.9704 | 97.04% |
| Skin irritation | - | 0.5224 | 52.24% |
| Skin corrosion | - | 0.9067 | 90.67% |
| Ames mutagenesis | - | 0.7078 | 70.78% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6708 | 67.08% |
| Micronuclear | - | 0.9300 | 93.00% |
| Hepatotoxicity | + | 0.5524 | 55.24% |
| skin sensitisation | - | 0.7021 | 70.21% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.5905 | 59.05% |
| Acute Oral Toxicity (c) | III | 0.5756 | 57.56% |
| Estrogen receptor binding | + | 0.7052 | 70.52% |
| Androgen receptor binding | + | 0.5321 | 53.21% |
| Thyroid receptor binding | + | 0.6936 | 69.36% |
| Glucocorticoid receptor binding | + | 0.6686 | 66.86% |
| Aromatase binding | - | 0.6419 | 64.19% |
| PPAR gamma | - | 0.6308 | 63.08% |
| Honey bee toxicity | - | 0.8617 | 86.17% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.5052 | 50.52% |
| Fish aquatic toxicity | + | 0.9384 | 93.84% |
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 |
|---|---|---|---|---|
| CHEMBL2996 | Q05655 | Protein kinase C delta | 95.17% | 97.79% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.82% | 97.25% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 94.47% | 98.03% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.29% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.24% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.03% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.78% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.01% | 97.09% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 91.52% | 98.10% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 91.26% | 90.71% |
| CHEMBL3837 | P07711 | Cathepsin L | 91.08% | 96.61% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 90.74% | 85.31% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 90.35% | 82.69% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.08% | 93.56% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 88.42% | 90.08% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 88.28% | 95.58% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.30% | 95.89% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 86.31% | 95.92% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.06% | 100.00% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 85.63% | 97.29% |
| CHEMBL3045 | P05771 | Protein kinase C beta | 85.62% | 97.63% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.41% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.65% | 89.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.63% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.43% | 95.56% |
| CHEMBL236 | P41143 | Delta opioid receptor | 82.64% | 99.35% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 82.20% | 95.62% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 81.71% | 96.37% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 80.19% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.08% | 99.23% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 73821813 |
| LOTUS | LTS0229349 |
| wikiData | Q105379858 |