Spongiaquinone
| Internal ID | 49ef8081-0a45-4563-bba4-7fa504a02361 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Quinone and hydroquinone lipids > Prenylquinones |
| IUPAC Name | 3-[(E)-[(2S,4aS,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ylidene]methyl]-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione |
| SMILES (Canonical) | CC1CCC2C(CCCC2(C1=CC3=C(C(=O)C=C(C3=O)OC)O)C)(C)C |
| SMILES (Isomeric) | C[C@H]\1CC[C@@H]2[C@@](/C1=C/C3=C(C(=O)C=C(C3=O)OC)O)(CCCC2(C)C)C |
| InChI | InChI=1S/C22H30O4/c1-13-7-8-18-21(2,3)9-6-10-22(18,4)15(13)11-14-19(24)16(23)12-17(26-5)20(14)25/h11-13,18,24H,6-10H2,1-5H3/b15-11+/t13-,18-,22+/m0/s1 |
| InChI Key | APGCGKNHDQBBQT-PSOPLJNKSA-N |
| Popularity | 5 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 | 5.20 |
| Atomic LogP (AlogP) | 4.67 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| (+/-)-spongiaquinone |
| CHEMBL514876 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9936 | 99.36% |
| Caco-2 | + | 0.7116 | 71.16% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.8083 | 80.83% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8763 | 87.63% |
| OATP1B3 inhibitior | + | 0.9280 | 92.80% |
| MATE1 inhibitior | - | 0.6600 | 66.00% |
| OCT2 inhibitior | - | 0.7564 | 75.64% |
| BSEP inhibitior | + | 0.5634 | 56.34% |
| P-glycoprotein inhibitior | + | 0.6009 | 60.09% |
| P-glycoprotein substrate | - | 0.8036 | 80.36% |
| CYP3A4 substrate | + | 0.6335 | 63.35% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8789 | 87.89% |
| CYP3A4 inhibition | - | 0.7517 | 75.17% |
| CYP2C9 inhibition | - | 0.7721 | 77.21% |
| CYP2C19 inhibition | - | 0.8427 | 84.27% |
| CYP2D6 inhibition | - | 0.9434 | 94.34% |
| CYP1A2 inhibition | - | 0.7138 | 71.38% |
| CYP2C8 inhibition | + | 0.5373 | 53.73% |
| CYP inhibitory promiscuity | - | 0.9209 | 92.09% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9263 | 92.63% |
| Carcinogenicity (trinary) | Non-required | 0.6182 | 61.82% |
| Eye corrosion | - | 0.9912 | 99.12% |
| Eye irritation | - | 0.7823 | 78.23% |
| Skin irritation | - | 0.5649 | 56.49% |
| Skin corrosion | - | 0.9687 | 96.87% |
| Ames mutagenesis | - | 0.7554 | 75.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6603 | 66.03% |
| Micronuclear | - | 0.7600 | 76.00% |
| Hepatotoxicity | - | 0.5209 | 52.09% |
| skin sensitisation | - | 0.6271 | 62.71% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | - | 0.6618 | 66.18% |
| Acute Oral Toxicity (c) | III | 0.6015 | 60.15% |
| Estrogen receptor binding | + | 0.7634 | 76.34% |
| Androgen receptor binding | + | 0.6324 | 63.24% |
| Thyroid receptor binding | + | 0.7269 | 72.69% |
| Glucocorticoid receptor binding | + | 0.8314 | 83.14% |
| Aromatase binding | + | 0.8365 | 83.65% |
| PPAR gamma | + | 0.7558 | 75.58% |
| Honey bee toxicity | - | 0.8042 | 80.42% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9942 | 99.42% |
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 | 98.75% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.73% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.36% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.13% | 94.45% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 91.10% | 92.94% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 91.01% | 93.40% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 90.73% | 91.49% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.37% | 94.75% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 90.04% | 93.99% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 89.26% | 95.92% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.13% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.68% | 96.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 86.21% | 96.61% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.01% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.56% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.46% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.67% | 97.09% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 83.22% | 99.18% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.70% | 89.00% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 81.62% | 97.05% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.19% | 93.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.09% | 99.23% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.05% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 23424796 |
| LOTUS | LTS0052678 |
| wikiData | Q104402334 |