Comosusol D
| Internal ID | 0f752972-977f-4bdd-8708-556f92101d05 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Quinone and hydroquinone lipids > Prenylated hydroquinones |
| IUPAC Name | 1-[2,5-dihydroxy-4-(2-methylbut-3-en-2-yl)phenyl]-3-methylbutane-1,2,3-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H24O5/c1-6-15(2,3)10-8-11(17)9(7-12(10)18)13(19)14(20)16(4,5)21/h6-8,13-14,17-21H,1H2,2-5H3 |
| InChI Key | SLKADURYZNKIRG-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C16H24O5 |
| Molecular Weight | 296.36 g/mol |
| Exact Mass | 296.16237386 g/mol |
| Topological Polar Surface Area (TPSA) | 101.00 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 1.73 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 5 |
| RefChem:127619 |
| GlyTouCan:G45702JZ |
| G45702JZ |
| 1-(2,5-dihydroxy-4-(2-methylbut-3-en-2-yl)phenyl)-3-methylbutane-1,2,3-triol |
| CHEMBL1773908 |
| SCHEMBL22785857 |
| CHEBI:67923 |
| Q27136397 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9477 | 94.77% |
| Caco-2 | - | 0.7102 | 71.02% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7173 | 71.73% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8874 | 88.74% |
| OATP1B3 inhibitior | + | 0.9662 | 96.62% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.9096 | 90.96% |
| P-glycoprotein inhibitior | - | 0.9171 | 91.71% |
| P-glycoprotein substrate | - | 0.8869 | 88.69% |
| CYP3A4 substrate | - | 0.5633 | 56.33% |
| CYP2C9 substrate | - | 0.5839 | 58.39% |
| CYP2D6 substrate | - | 0.7464 | 74.64% |
| CYP3A4 inhibition | + | 0.5937 | 59.37% |
| CYP2C9 inhibition | - | 0.6757 | 67.57% |
| CYP2C19 inhibition | - | 0.8861 | 88.61% |
| CYP2D6 inhibition | - | 0.9257 | 92.57% |
| CYP1A2 inhibition | + | 0.6330 | 63.30% |
| CYP2C8 inhibition | - | 0.7711 | 77.11% |
| CYP inhibitory promiscuity | - | 0.6763 | 67.63% |
| UGT catelyzed | + | 1.0000 | 100.00% |
| Carcinogenicity (binary) | - | 0.8023 | 80.23% |
| Carcinogenicity (trinary) | Non-required | 0.6581 | 65.81% |
| Eye corrosion | - | 0.8693 | 86.93% |
| Eye irritation | - | 0.7596 | 75.96% |
| Skin irritation | - | 0.5125 | 51.25% |
| Skin corrosion | + | 0.7908 | 79.08% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6478 | 64.78% |
| Micronuclear | + | 0.5500 | 55.00% |
| Hepatotoxicity | + | 0.5375 | 53.75% |
| skin sensitisation | + | 0.7379 | 73.79% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | - | 0.6111 | 61.11% |
| Mitochondrial toxicity | - | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.7160 | 71.60% |
| Acute Oral Toxicity (c) | III | 0.8252 | 82.52% |
| Estrogen receptor binding | + | 0.7020 | 70.20% |
| Androgen receptor binding | - | 0.7647 | 76.47% |
| Thyroid receptor binding | + | 0.8029 | 80.29% |
| Glucocorticoid receptor binding | + | 0.6183 | 61.83% |
| Aromatase binding | + | 0.7020 | 70.20% |
| PPAR gamma | + | 0.5977 | 59.77% |
| Honey bee toxicity | - | 0.8412 | 84.12% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9838 | 98.38% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 94.44% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.33% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.69% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.43% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.71% | 85.14% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 83.09% | 91.49% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 81.39% | 97.23% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 81.05% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 52952529 |
| LOTUS | LTS0178095 |
| wikiData | Q27136397 |