9-Hydroxy-6,10-dimethyl-2-methylidene-10-(4-methyl-3-oxopentyl)-12-oxatricyclo[7.2.1.01,6]dodecan-5-one
| Internal ID | a3884750-cdc8-4591-984e-62f185ad4586 |
| Taxonomy | Organoheterocyclic compounds > Oxanes |
| IUPAC Name | 9-hydroxy-6,10-dimethyl-2-methylidene-10-(4-methyl-3-oxopentyl)-12-oxatricyclo[7.2.1.01,6]dodecan-5-one |
| SMILES (Canonical) | CC(C)C(=O)CCC1(CC23C(=C)CCC(=O)C2(CCC1(O3)O)C)C |
| SMILES (Isomeric) | CC(C)C(=O)CCC1(CC23C(=C)CCC(=O)C2(CCC1(O3)O)C)C |
| InChI | InChI=1S/C20H30O4/c1-13(2)15(21)8-9-17(4)12-19-14(3)6-7-16(22)18(19,5)10-11-20(17,23)24-19/h13,23H,3,6-12H2,1-2,4-5H3 |
| InChI Key | YVKRLTSYDRVPGM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H30O4 |
| Molecular Weight | 334.40 g/mol |
| Exact Mass | 334.21440943 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 3.56 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 9-Hydroxy-6,10-dimethyl-2-methylidene-10-(4-methyl-3-oxopentyl)-12-oxatricyclo[7.2.1.01,6]dodecan-5-one](https://plantaedb.com/storage/docs/compounds/2023/11/05ec18e0-7fa2-11ee-91af-71f93d084c5b.jpg "2D Structure of 9-Hydroxy-6,10-dimethyl-2-methylidene-10-(4-methyl-3-oxopentyl)-12-oxatricyclo[7.2.1.01,6]dodecan-5-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9821 | 98.21% |
| Caco-2 | + | 0.7036 | 70.36% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7472 | 74.72% |
| OATP2B1 inhibitior | - | 0.8576 | 85.76% |
| OATP1B1 inhibitior | + | 0.8799 | 87.99% |
| OATP1B3 inhibitior | - | 0.2520 | 25.20% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.6532 | 65.32% |
| BSEP inhibitior | - | 0.6544 | 65.44% |
| P-glycoprotein inhibitior | - | 0.8333 | 83.33% |
| P-glycoprotein substrate | - | 0.8265 | 82.65% |
| CYP3A4 substrate | + | 0.5939 | 59.39% |
| CYP2C9 substrate | - | 0.8078 | 80.78% |
| CYP2D6 substrate | - | 0.8221 | 82.21% |
| CYP3A4 inhibition | - | 0.5059 | 50.59% |
| CYP2C9 inhibition | - | 0.7670 | 76.70% |
| CYP2C19 inhibition | - | 0.8003 | 80.03% |
| CYP2D6 inhibition | - | 0.9565 | 95.65% |
| CYP1A2 inhibition | - | 0.8000 | 80.00% |
| CYP2C8 inhibition | - | 0.7881 | 78.81% |
| CYP inhibitory promiscuity | - | 0.9359 | 93.59% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6680 | 66.80% |
| Eye corrosion | - | 0.9911 | 99.11% |
| Eye irritation | - | 0.6293 | 62.93% |
| Skin irritation | + | 0.5724 | 57.24% |
| Skin corrosion | - | 0.9021 | 90.21% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5471 | 54.71% |
| Micronuclear | - | 0.8100 | 81.00% |
| Hepatotoxicity | + | 0.5047 | 50.47% |
| skin sensitisation | - | 0.7714 | 77.14% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | - | 0.6189 | 61.89% |
| Acute Oral Toxicity (c) | I | 0.4964 | 49.64% |
| Estrogen receptor binding | + | 0.5864 | 58.64% |
| Androgen receptor binding | + | 0.6927 | 69.27% |
| Thyroid receptor binding | + | 0.6257 | 62.57% |
| Glucocorticoid receptor binding | + | 0.7552 | 75.52% |
| Aromatase binding | + | 0.5788 | 57.88% |
| PPAR gamma | + | 0.5212 | 52.12% |
| Honey bee toxicity | - | 0.9109 | 91.09% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.7000 | 70.00% |
| Fish aquatic toxicity | + | 0.9959 | 99.59% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.99% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.32% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.31% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.09% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.79% | 99.23% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.08% | 94.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.57% | 95.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.62% | 91.19% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 82.97% | 96.38% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.92% | 97.09% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 82.60% | 85.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.51% | 85.14% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.44% | 92.62% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 81.83% | 98.03% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 81.30% | 80.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 73803709 |
| LOTUS | LTS0269264 |
| wikiData | Q105365476 |