3-hydroxy-5-(hydroxymethyl)-2-[[5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]cyclohexa-2,5-diene-1,4-dione
| Internal ID | cbc5f4b1-efb0-44cc-9b80-e200f5d7a273 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Quinone and hydroquinone lipids > Prenylquinones |
| IUPAC Name | 3-hydroxy-5-(hydroxymethyl)-2-[[5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]cyclohexa-2,5-diene-1,4-dione |
| SMILES (Canonical) | CC1(CCCC2(C1CCC(=C)C2CC3=C(C(=O)C(=CC3=O)CO)O)C)CO |
| SMILES (Isomeric) | CC1(CCCC2(C1CCC(=C)C2CC3=C(C(=O)C(=CC3=O)CO)O)C)CO |
| InChI | InChI=1S/C22H30O5/c1-13-5-6-18-21(2,12-24)7-4-8-22(18,3)16(13)10-15-17(25)9-14(11-23)19(26)20(15)27/h9,16,18,23-24,27H,1,4-8,10-12H2,2-3H3 |
| InChI Key | YHRTZMVVXZGKOK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H30O5 |
| Molecular Weight | 374.50 g/mol |
| Exact Mass | 374.20932405 g/mol |
| Topological Polar Surface Area (TPSA) | 94.80 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 3.03 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 3-hydroxy-5-(hydroxymethyl)-2-[[5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]cyclohexa-2,5-diene-1,4-dione](https://plantaedb.com/storage/docs/compounds/2023/11/36e32790-7e97-11ee-a127-59f5d92f2a33.jpg "2D Structure of 3-hydroxy-5-(hydroxymethyl)-2-[[5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]cyclohexa-2,5-diene-1,4-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9707 | 97.07% |
| Caco-2 | + | 0.5940 | 59.40% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.8264 | 82.64% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8091 | 80.91% |
| OATP1B3 inhibitior | + | 0.9107 | 91.07% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | + | 0.5302 | 53.02% |
| BSEP inhibitior | - | 0.7345 | 73.45% |
| P-glycoprotein inhibitior | - | 0.8079 | 80.79% |
| P-glycoprotein substrate | - | 0.6984 | 69.84% |
| CYP3A4 substrate | + | 0.6601 | 66.01% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8874 | 88.74% |
| CYP3A4 inhibition | - | 0.7682 | 76.82% |
| CYP2C9 inhibition | - | 0.8255 | 82.55% |
| CYP2C19 inhibition | - | 0.8872 | 88.72% |
| CYP2D6 inhibition | - | 0.8883 | 88.83% |
| CYP1A2 inhibition | - | 0.8391 | 83.91% |
| CYP2C8 inhibition | - | 0.5960 | 59.60% |
| CYP inhibitory promiscuity | - | 0.9040 | 90.40% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6808 | 68.08% |
| Eye corrosion | - | 0.9887 | 98.87% |
| Eye irritation | - | 0.8830 | 88.30% |
| Skin irritation | - | 0.6095 | 60.95% |
| Skin corrosion | - | 0.9571 | 95.71% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5572 | 55.72% |
| Micronuclear | - | 0.8900 | 89.00% |
| Hepatotoxicity | - | 0.6572 | 65.72% |
| skin sensitisation | - | 0.8387 | 83.87% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.5683 | 56.83% |
| Acute Oral Toxicity (c) | III | 0.6643 | 66.43% |
| Estrogen receptor binding | + | 0.7179 | 71.79% |
| Androgen receptor binding | + | 0.6572 | 65.72% |
| Thyroid receptor binding | + | 0.5969 | 59.69% |
| Glucocorticoid receptor binding | + | 0.8526 | 85.26% |
| Aromatase binding | + | 0.6735 | 67.35% |
| PPAR gamma | + | 0.6838 | 68.38% |
| Honey bee toxicity | - | 0.8572 | 85.72% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| 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 | 98.55% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.63% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.38% | 97.25% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 95.15% | 93.99% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.82% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.06% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.95% | 94.75% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 89.50% | 82.69% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.42% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.54% | 100.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 85.52% | 90.08% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.32% | 97.09% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 85.29% | 95.50% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 83.48% | 95.38% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 83.36% | 96.61% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.13% | 92.94% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 83.02% | 95.93% |
| CHEMBL5555 | O00767 | Acyl-CoA desaturase | 80.63% | 97.50% |
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 | 74318770 |
| LOTUS | LTS0129099 |
| wikiData | Q104201717 |