Isospongiaquinone
| Internal ID | d9ebf2b9-f4a9-45e8-bda0-3d8a7a04df8c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Quinone and hydroquinone lipids > Prenylquinones |
| IUPAC Name | 3-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione |
| SMILES (Canonical) | CC1CCC2(C(C1(C)CC3=C(C(=O)C=C(C3=O)OC)O)CCC=C2C)C |
| SMILES (Isomeric) | C[C@H]1CC[C@]2([C@H]([C@]1(C)CC3=C(C(=O)C=C(C3=O)OC)O)CCC=C2C)C |
| InChI | InChI=1S/C22H30O4/c1-13-7-6-8-18-21(13,3)10-9-14(2)22(18,4)12-15-19(24)16(23)11-17(26-5)20(15)25/h7,11,14,18,24H,6,8-10,12H2,1-5H3/t14-,18+,21+,22+/m0/s1 |
| InChI Key | LKNAVZKSKJJHQH-YVUMSICPSA-N |
| Popularity | 9 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 | 4.80 |
| Atomic LogP (AlogP) | 4.67 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| CHEMBL496254 |
| SCHEMBL20969121 |
| 3-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9942 | 99.42% |
| Caco-2 | + | 0.8498 | 84.98% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.7982 | 79.82% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9086 | 90.86% |
| OATP1B3 inhibitior | + | 0.8798 | 87.98% |
| MATE1 inhibitior | - | 0.6600 | 66.00% |
| OCT2 inhibitior | - | 0.7336 | 73.36% |
| BSEP inhibitior | + | 0.8179 | 81.79% |
| P-glycoprotein inhibitior | - | 0.4597 | 45.97% |
| P-glycoprotein substrate | - | 0.8204 | 82.04% |
| CYP3A4 substrate | + | 0.6331 | 63.31% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8789 | 87.89% |
| CYP3A4 inhibition | - | 0.8022 | 80.22% |
| CYP2C9 inhibition | - | 0.8212 | 82.12% |
| CYP2C19 inhibition | - | 0.8513 | 85.13% |
| CYP2D6 inhibition | - | 0.9476 | 94.76% |
| CYP1A2 inhibition | - | 0.8010 | 80.10% |
| CYP2C8 inhibition | - | 0.5888 | 58.88% |
| CYP inhibitory promiscuity | - | 0.9043 | 90.43% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9463 | 94.63% |
| Carcinogenicity (trinary) | Non-required | 0.6384 | 63.84% |
| Eye corrosion | - | 0.9909 | 99.09% |
| Eye irritation | - | 0.8745 | 87.45% |
| Skin irritation | - | 0.5824 | 58.24% |
| Skin corrosion | - | 0.9671 | 96.71% |
| Ames mutagenesis | - | 0.7120 | 71.20% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8254 | 82.54% |
| Micronuclear | - | 0.8100 | 81.00% |
| Hepatotoxicity | + | 0.5027 | 50.27% |
| skin sensitisation | - | 0.7513 | 75.13% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | + | 0.5893 | 58.93% |
| Acute Oral Toxicity (c) | III | 0.5464 | 54.64% |
| Estrogen receptor binding | + | 0.6145 | 61.45% |
| Androgen receptor binding | + | 0.6899 | 68.99% |
| Thyroid receptor binding | + | 0.6593 | 65.93% |
| Glucocorticoid receptor binding | + | 0.8078 | 80.78% |
| Aromatase binding | + | 0.7073 | 70.73% |
| PPAR gamma | + | 0.7894 | 78.94% |
| Honey bee toxicity | - | 0.8344 | 83.44% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9933 | 99.33% |
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 | 97.09% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.34% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.96% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.85% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.08% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.99% | 97.09% |
| CHEMBL4072 | P07858 | Cathepsin B | 90.50% | 93.67% |
| CHEMBL1871 | P10275 | Androgen Receptor | 87.29% | 96.43% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.97% | 92.94% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.85% | 86.33% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 84.49% | 93.40% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.05% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.45% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.76% | 95.89% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.54% | 94.75% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.12% | 90.71% |
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 | 11810478 |
| LOTUS | LTS0122654 |
| wikiData | Q105153157 |