CID 14526059
| Internal ID | 40e9fde9-a83a-493f-8687-32b040ff3501 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Quinone and hydroquinone lipids > Prenylquinones |
| IUPAC Name | 2-hydroxy-5-methoxy-3-[(2,5,5-trimethyl-1,2,3,4,4a,6,7,8-octahydrocyclopropa[j]naphthalen-1a-yl)methyl]cyclohexa-2,5-diene-1,4-dione |
| SMILES (Canonical) | CC1CCC2C(CCCC23C1(C3)CC4=C(C(=O)C=C(C4=O)OC)O)(C)C |
| SMILES (Isomeric) | CC1CCC2C(CCCC23C1(C3)CC4=C(C(=O)C=C(C4=O)OC)O)(C)C |
| InChI | InChI=1S/C22H30O4/c1-13-6-7-17-20(2,3)8-5-9-21(17)12-22(13,21)11-14-18(24)15(23)10-16(26-4)19(14)25/h10,13,17,24H,5-9,11-12H2,1-4H3 |
| InChI Key | IISFNRDKMHZXTR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H30O4 |
| Molecular Weight | 358.50 g/mol |
| Exact Mass | 358.21440943 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 5.40 |
| Atomic LogP (AlogP) | 4.50 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| 2-Hydroxy-3-[(2,5,5-trimethyl-1,8a-methanodecalin-1-yl)methyl]-5-methoxy-2,5-cyclohexadiene-1,4-dion |
| 2-hydroxy-5-methoxy-3-[(2,5,5-trimethyl-1,2,3,4,4a,6,7,8-octahydrocyclopropa[j]naphthalen-1a-yl)methyl]cyclohexa-2,5-diene-1,4-dione |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9940 | 99.40% |
| Caco-2 | + | 0.7540 | 75.40% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.8045 | 80.45% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8755 | 87.55% |
| OATP1B3 inhibitior | + | 0.8648 | 86.48% |
| MATE1 inhibitior | - | 0.7000 | 70.00% |
| OCT2 inhibitior | - | 0.7564 | 75.64% |
| BSEP inhibitior | + | 0.7609 | 76.09% |
| P-glycoprotein inhibitior | - | 0.5507 | 55.07% |
| P-glycoprotein substrate | - | 0.6937 | 69.37% |
| CYP3A4 substrate | + | 0.6417 | 64.17% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8697 | 86.97% |
| CYP3A4 inhibition | - | 0.7700 | 77.00% |
| CYP2C9 inhibition | - | 0.5620 | 56.20% |
| CYP2C19 inhibition | - | 0.7369 | 73.69% |
| CYP2D6 inhibition | - | 0.9380 | 93.80% |
| CYP1A2 inhibition | - | 0.7626 | 76.26% |
| CYP2C8 inhibition | + | 0.5000 | 50.00% |
| CYP inhibitory promiscuity | - | 0.8729 | 87.29% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9363 | 93.63% |
| Carcinogenicity (trinary) | Non-required | 0.6734 | 67.34% |
| Eye corrosion | - | 0.9898 | 98.98% |
| Eye irritation | - | 0.7617 | 76.17% |
| Skin irritation | - | 0.6468 | 64.68% |
| Skin corrosion | - | 0.9599 | 95.99% |
| Ames mutagenesis | - | 0.6354 | 63.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6675 | 66.75% |
| Micronuclear | - | 0.7500 | 75.00% |
| Hepatotoxicity | - | 0.5101 | 51.01% |
| skin sensitisation | - | 0.6789 | 67.89% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.5958 | 59.58% |
| Acute Oral Toxicity (c) | III | 0.5585 | 55.85% |
| Estrogen receptor binding | + | 0.7979 | 79.79% |
| Androgen receptor binding | + | 0.7275 | 72.75% |
| Thyroid receptor binding | + | 0.6627 | 66.27% |
| Glucocorticoid receptor binding | + | 0.8409 | 84.09% |
| Aromatase binding | + | 0.7994 | 79.94% |
| PPAR gamma | + | 0.7115 | 71.15% |
| Honey bee toxicity | - | 0.8316 | 83.16% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9956 | 99.56% |
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 | 98.35% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.44% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.88% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.52% | 96.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 92.29% | 92.94% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.43% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.36% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.74% | 86.33% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 86.35% | 93.99% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.73% | 95.89% |
| CHEMBL4072 | P07858 | Cathepsin B | 85.70% | 93.67% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 85.62% | 97.05% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.59% | 94.75% |
| CHEMBL1871 | P10275 | Androgen Receptor | 83.28% | 96.43% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.04% | 100.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 80.74% | 96.38% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 80.14% | 92.68% |
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 | 14526059 |
| LOTUS | LTS0259295 |
| wikiData | Q105113733 |