1-(4,12-Dimethyl-9-methylidene-5-oxatricyclo[8.2.0.04,6]dodecan-12-yl)-4-hydroxy-4-methylpent-2-en-1-one
| Internal ID | 0cc1892e-8833-411b-832f-4d8ba0d497c1 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Xeniaphyllane and xenicane diterpenoids |
| IUPAC Name | 1-(4,12-dimethyl-9-methylidene-5-oxatricyclo[8.2.0.04,6]dodecan-12-yl)-4-hydroxy-4-methylpent-2-en-1-one |
| SMILES (Canonical) | CC12CCC3C(CC3(C)C(=O)C=CC(C)(C)O)C(=C)CCC1O2 |
| SMILES (Isomeric) | CC12CCC3C(CC3(C)C(=O)C=CC(C)(C)O)C(=C)CCC1O2 |
| InChI | InChI=1S/C20H30O3/c1-13-6-7-17-20(5,23-17)11-8-15-14(13)12-19(15,4)16(21)9-10-18(2,3)22/h9-10,14-15,17,22H,1,6-8,11-12H2,2-5H3 |
| InChI Key | ZADUJBOYWSBTGW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H30O3 |
| Molecular Weight | 318.40 g/mol |
| Exact Mass | 318.21949481 g/mol |
| Topological Polar Surface Area (TPSA) | 49.80 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 3.81 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 1-(4,12-Dimethyl-9-methylidene-5-oxatricyclo[8.2.0.04,6]dodecan-12-yl)-4-hydroxy-4-methylpent-2-en-1-one](https://plantaedb.com/storage/docs/compounds/2023/11/ee089f90-86e6-11ee-b8ba-b59d03e018a6.jpg "2D Structure of 1-(4,12-Dimethyl-9-methylidene-5-oxatricyclo[8.2.0.04,6]dodecan-12-yl)-4-hydroxy-4-methylpent-2-en-1-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9890 | 98.90% |
| Caco-2 | + | 0.6848 | 68.48% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.4673 | 46.73% |
| OATP2B1 inhibitior | - | 0.8620 | 86.20% |
| OATP1B1 inhibitior | + | 0.8852 | 88.52% |
| OATP1B3 inhibitior | + | 0.9491 | 94.91% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | + | 0.5250 | 52.50% |
| BSEP inhibitior | + | 0.6160 | 61.60% |
| P-glycoprotein inhibitior | - | 0.7857 | 78.57% |
| P-glycoprotein substrate | - | 0.8351 | 83.51% |
| CYP3A4 substrate | + | 0.6736 | 67.36% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8748 | 87.48% |
| CYP3A4 inhibition | - | 0.5719 | 57.19% |
| CYP2C9 inhibition | + | 0.6930 | 69.30% |
| CYP2C19 inhibition | + | 0.6448 | 64.48% |
| CYP2D6 inhibition | - | 0.9216 | 92.16% |
| CYP1A2 inhibition | + | 0.7637 | 76.37% |
| CYP2C8 inhibition | + | 0.4891 | 48.91% |
| CYP inhibitory promiscuity | - | 0.9266 | 92.66% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7500 | 75.00% |
| Carcinogenicity (trinary) | Non-required | 0.6176 | 61.76% |
| Eye corrosion | - | 0.9495 | 94.95% |
| Eye irritation | - | 0.9547 | 95.47% |
| Skin irritation | + | 0.5103 | 51.03% |
| Skin corrosion | - | 0.9421 | 94.21% |
| Ames mutagenesis | - | 0.6354 | 63.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6432 | 64.32% |
| Micronuclear | - | 0.7000 | 70.00% |
| Hepatotoxicity | + | 0.5144 | 51.44% |
| skin sensitisation | + | 0.6506 | 65.06% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | - | 0.6889 | 68.89% |
| Mitochondrial toxicity | - | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.6313 | 63.13% |
| Acute Oral Toxicity (c) | III | 0.7399 | 73.99% |
| Estrogen receptor binding | + | 0.7123 | 71.23% |
| Androgen receptor binding | + | 0.6124 | 61.24% |
| Thyroid receptor binding | + | 0.6670 | 66.70% |
| Glucocorticoid receptor binding | + | 0.7459 | 74.59% |
| Aromatase binding | + | 0.5468 | 54.68% |
| PPAR gamma | - | 0.5297 | 52.97% |
| Honey bee toxicity | - | 0.8456 | 84.56% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9559 | 95.59% |
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 | 97.88% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.44% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.19% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.47% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.63% | 86.33% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.58% | 97.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.38% | 97.09% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 83.39% | 95.38% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.27% | 89.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.22% | 91.19% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.42% | 93.04% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.83% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.36% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.91% | 85.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 73837709 |
| LOTUS | LTS0028172 |
| wikiData | Q105369822 |