Rhytidenone F
| Internal ID | 053a63b9-699a-4c1e-8b08-64934d8aca86 |
| Taxonomy | Benzenoids > Naphthalenes |
| IUPAC Name | (4'R,4'aS)-4'-hydroxyspiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,5'-4,4a,6,7-tetrahydronaphthalene]-1'-one |
| SMILES (Canonical) | C1CC2(C3C(C=CC(=O)C3=C1)O)OC4=CC=CC5=C4C(=CC=C5)O2 |
| SMILES (Isomeric) | C1CC2([C@@H]3[C@@H](C=CC(=O)C3=C1)O)OC4=CC=CC5=C4C(=CC=C5)O2 |
| InChI | InChI=1S/C20H16O4/c21-14-9-10-15(22)19-13(14)6-3-11-20(19)23-16-7-1-4-12-5-2-8-17(24-20)18(12)16/h1-2,4-10,15,19,22H,3,11H2/t15-,19+/m1/s1 |
| InChI Key | XWCLVXNOOJTGEV-BEFAXECRSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H16O4 |
| Molecular Weight | 320.30 g/mol |
| Exact Mass | 320.10485899 g/mol |
| Topological Polar Surface Area (TPSA) | 55.80 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 3.14 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| (4'R,4'aS)-4'-hydroxyspiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,5'-4,4a,6,7-tetrahydronaphthalene]-1'-one |
| (4'R,4'aS)-4'-hydroxyspiro(2,4-dioxatricyclo(7.3.1.05,13)trideca-1(12),5,7,9(13),10-pentaene-3,5'-4,4a,6,7-tetrahydronaphthalene)-1'-one |
| RefChem:179344 |
| CHEMBL3325621 |
| CHEBI:217550 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9563 | 95.63% |
| Caco-2 | - | 0.5799 | 57.99% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.7839 | 78.39% |
| OATP2B1 inhibitior | - | 0.8615 | 86.15% |
| OATP1B1 inhibitior | + | 0.9468 | 94.68% |
| OATP1B3 inhibitior | + | 0.9682 | 96.82% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein inhibitior | - | 0.5088 | 50.88% |
| P-glycoprotein substrate | - | 0.8218 | 82.18% |
| CYP3A4 substrate | + | 0.5812 | 58.12% |
| CYP2C9 substrate | - | 0.8040 | 80.40% |
| CYP2D6 substrate | - | 0.8340 | 83.40% |
| CYP3A4 inhibition | + | 0.5361 | 53.61% |
| CYP2C9 inhibition | - | 0.6188 | 61.88% |
| CYP2C19 inhibition | - | 0.6189 | 61.89% |
| CYP2D6 inhibition | - | 0.7977 | 79.77% |
| CYP1A2 inhibition | - | 0.5853 | 58.53% |
| CYP2C8 inhibition | - | 0.6541 | 65.41% |
| CYP inhibitory promiscuity | - | 0.7578 | 75.78% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Danger | 0.4229 | 42.29% |
| Eye corrosion | - | 0.9738 | 97.38% |
| Eye irritation | - | 0.7983 | 79.83% |
| Skin irritation | - | 0.6054 | 60.54% |
| Skin corrosion | - | 0.9563 | 95.63% |
| Ames mutagenesis | + | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5376 | 53.76% |
| Micronuclear | - | 0.5182 | 51.82% |
| Hepatotoxicity | + | 0.5554 | 55.54% |
| skin sensitisation | - | 0.6881 | 68.81% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | + | 0.7793 | 77.93% |
| Acute Oral Toxicity (c) | III | 0.3370 | 33.70% |
| Estrogen receptor binding | + | 0.8008 | 80.08% |
| Androgen receptor binding | + | 0.6425 | 64.25% |
| Thyroid receptor binding | - | 0.5502 | 55.02% |
| Glucocorticoid receptor binding | - | 0.5843 | 58.43% |
| Aromatase binding | - | 0.4866 | 48.66% |
| PPAR gamma | + | 0.7693 | 76.93% |
| Honey bee toxicity | - | 0.8863 | 88.63% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.8919 | 89.19% |
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 | 95.43% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.41% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.07% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.99% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.40% | 96.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.06% | 94.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.73% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.96% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.87% | 100.00% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 80.97% | 81.11% |
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 | 118711060 |
| LOTUS | LTS0125050 |
| wikiData | Q77565494 |