5,6,7-Trihydroxy-2,2,6-trimethyltricyclo[5.3.1.01,5]undecan-8-one
| Internal ID | 45795cef-0780-45d4-8f5d-c8763ebf0c78 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols |
| IUPAC Name | 5,6,7-trihydroxy-2,2,6-trimethyltricyclo[5.3.1.01,5]undecan-8-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H22O4/c1-10(2)6-7-14(18)11(3,16)13(17)8-12(10,14)5-4-9(13)15/h16-18H,4-8H2,1-3H3 |
| InChI Key | GGJREASOLWHYIN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C14H22O4 |
| Molecular Weight | 254.32 g/mol |
| Exact Mass | 254.15180918 g/mol |
| Topological Polar Surface Area (TPSA) | 77.80 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | 0.77 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 5,6,7-Trihydroxy-2,2,6-trimethyltricyclo[5.3.1.01,5]undecan-8-one](https://plantaedb.com/storage/docs/compounds/2023/11/567-trihydroxy-226-trimethyltricyclo531015undecan-8-one.jpg "2D Structure of 5,6,7-Trihydroxy-2,2,6-trimethyltricyclo[5.3.1.01,5]undecan-8-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9593 | 95.93% |
| Caco-2 | + | 0.7442 | 74.42% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.6598 | 65.98% |
| OATP2B1 inhibitior | - | 0.8501 | 85.01% |
| OATP1B1 inhibitior | + | 0.9484 | 94.84% |
| OATP1B3 inhibitior | + | 0.9492 | 94.92% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8571 | 85.71% |
| BSEP inhibitior | - | 0.8826 | 88.26% |
| P-glycoprotein inhibitior | - | 0.9643 | 96.43% |
| P-glycoprotein substrate | - | 0.9564 | 95.64% |
| CYP3A4 substrate | - | 0.5312 | 53.12% |
| CYP2C9 substrate | - | 0.8087 | 80.87% |
| CYP2D6 substrate | - | 0.8062 | 80.62% |
| CYP3A4 inhibition | - | 0.8233 | 82.33% |
| CYP2C9 inhibition | - | 0.6978 | 69.78% |
| CYP2C19 inhibition | - | 0.7457 | 74.57% |
| CYP2D6 inhibition | - | 0.9596 | 95.96% |
| CYP1A2 inhibition | - | 0.6233 | 62.33% |
| CYP2C8 inhibition | - | 0.9880 | 98.80% |
| CYP inhibitory promiscuity | - | 0.9816 | 98.16% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6822 | 68.22% |
| Eye corrosion | - | 0.9884 | 98.84% |
| Eye irritation | + | 0.8613 | 86.13% |
| Skin irritation | + | 0.6002 | 60.02% |
| Skin corrosion | - | 0.9063 | 90.63% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6187 | 61.87% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | + | 0.6777 | 67.77% |
| skin sensitisation | - | 0.7268 | 72.68% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | + | 0.5941 | 59.41% |
| Acute Oral Toxicity (c) | III | 0.4510 | 45.10% |
| Estrogen receptor binding | - | 0.7363 | 73.63% |
| Androgen receptor binding | + | 0.7542 | 75.42% |
| Thyroid receptor binding | - | 0.7168 | 71.68% |
| Glucocorticoid receptor binding | - | 0.7042 | 70.42% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | - | 0.8238 | 82.38% |
| Honey bee toxicity | - | 0.9550 | 95.50% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9414 | 94.14% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.39% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.68% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.65% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.59% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.14% | 97.25% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.11% | 94.75% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 83.02% | 89.63% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.49% | 96.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.62% | 90.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163066239 |
| LOTUS | LTS0102530 |
| wikiData | Q104167142 |