13-Hydroxy-6,13-bis(hydroxymethyl)-2-methyltetracyclo[10.3.1.01,10.02,7]hexadec-5-en-4-one
| Internal ID | 1e46910f-28b7-4592-8419-6fac13b61115 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Chamigranes |
| IUPAC Name | 13-hydroxy-6,13-bis(hydroxymethyl)-2-methyltetracyclo[10.3.1.01,10.02,7]hexadec-5-en-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H28O4/c1-17-9-15(22)6-12(10-20)16(17)3-2-13-7-14-8-18(13,17)4-5-19(14,23)11-21/h6,13-14,16,20-21,23H,2-5,7-11H2,1H3 |
| InChI Key | MTQXSVCSGJOCJW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H28O4 |
| Molecular Weight | 320.40 g/mol |
| Exact Mass | 320.19875937 g/mol |
| Topological Polar Surface Area (TPSA) | 77.80 Ų |
| XlogP | 0.60 |
| Atomic LogP (AlogP) | 1.82 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 13-Hydroxy-6,13-bis(hydroxymethyl)-2-methyltetracyclo[10.3.1.01,10.02,7]hexadec-5-en-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/13-hydroxy-613-bishydroxymethyl-2-methyltetracyclo10310110027hexadec-5-en-4-one.jpg "2D Structure of 13-Hydroxy-6,13-bis(hydroxymethyl)-2-methyltetracyclo[10.3.1.01,10.02,7]hexadec-5-en-4-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9822 | 98.22% |
| Caco-2 | + | 0.7170 | 71.70% |
| Blood Brain Barrier | - | 0.5365 | 53.65% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.6985 | 69.85% |
| OATP2B1 inhibitior | - | 0.8663 | 86.63% |
| OATP1B1 inhibitior | + | 0.8484 | 84.84% |
| OATP1B3 inhibitior | + | 0.9587 | 95.87% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6037 | 60.37% |
| BSEP inhibitior | + | 0.5771 | 57.71% |
| P-glycoprotein inhibitior | - | 0.9336 | 93.36% |
| P-glycoprotein substrate | - | 0.6551 | 65.51% |
| CYP3A4 substrate | + | 0.6860 | 68.60% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8862 | 88.62% |
| CYP3A4 inhibition | - | 0.9175 | 91.75% |
| CYP2C9 inhibition | - | 0.8363 | 83.63% |
| CYP2C19 inhibition | - | 0.8093 | 80.93% |
| CYP2D6 inhibition | - | 0.9135 | 91.35% |
| CYP1A2 inhibition | - | 0.8662 | 86.62% |
| CYP2C8 inhibition | - | 0.7478 | 74.78% |
| CYP inhibitory promiscuity | - | 0.9454 | 94.54% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6653 | 66.53% |
| Eye corrosion | - | 0.9918 | 99.18% |
| Eye irritation | - | 0.9565 | 95.65% |
| Skin irritation | - | 0.6354 | 63.54% |
| Skin corrosion | - | 0.9575 | 95.75% |
| Ames mutagenesis | - | 0.8100 | 81.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5906 | 59.06% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | - | 0.5455 | 54.55% |
| skin sensitisation | - | 0.8353 | 83.53% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.8588 | 85.88% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.7244 | 72.44% |
| Acute Oral Toxicity (c) | III | 0.5979 | 59.79% |
| Estrogen receptor binding | + | 0.8605 | 86.05% |
| Androgen receptor binding | + | 0.6140 | 61.40% |
| Thyroid receptor binding | + | 0.5523 | 55.23% |
| Glucocorticoid receptor binding | + | 0.8431 | 84.31% |
| Aromatase binding | + | 0.7457 | 74.57% |
| PPAR gamma | - | 0.6310 | 63.10% |
| Honey bee toxicity | - | 0.9235 | 92.35% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5075 | 50.75% |
| Fish aquatic toxicity | + | 0.9504 | 95.04% |
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 | 98.65% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.36% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.00% | 97.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 93.02% | 82.69% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 92.91% | 93.99% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.77% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.21% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.74% | 100.00% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 89.55% | 98.03% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.09% | 95.89% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.39% | 90.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 85.57% | 91.49% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 84.72% | 97.79% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.23% | 98.95% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.26% | 94.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.26% | 94.45% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 162821485 |
| LOTUS | LTS0095061 |
| wikiData | Q104172058 |