decaspirone I
| Internal ID | c4a14756-d0f7-4588-9379-70be13dc3e21 |
| Taxonomy | Benzenoids > Naphthalenes > Naphthols and derivatives |
| IUPAC Name | 4-hydroxy-5-(8-hydroxynaphthalen-1-yl)oxy-3,4-dihydro-2H-naphthalen-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H16O4/c21-14-10-11-16(23)20-13(14)6-3-9-18(20)24-17-8-2-5-12-4-1-7-15(22)19(12)17/h1-9,16,22-23H,10-11H2 |
| InChI Key | SQNMNCMAWPMNRM-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H16O4 |
| Molecular Weight | 320.30 g/mol |
| Exact Mass | 320.10485899 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 3.30 |
| Atomic LogP (AlogP) | 4.35 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| CHEMBL443870 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9954 | 99.54% |
| Caco-2 | - | 0.6648 | 66.48% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.8632 | 86.32% |
| OATP2B1 inhibitior | - | 0.5833 | 58.33% |
| OATP1B1 inhibitior | + | 0.9562 | 95.62% |
| OATP1B3 inhibitior | + | 0.9349 | 93.49% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.7027 | 70.27% |
| P-glycoprotein inhibitior | - | 0.5726 | 57.26% |
| P-glycoprotein substrate | - | 0.8395 | 83.95% |
| CYP3A4 substrate | + | 0.5670 | 56.70% |
| CYP2C9 substrate | - | 0.8052 | 80.52% |
| CYP2D6 substrate | - | 0.7423 | 74.23% |
| CYP3A4 inhibition | - | 0.7629 | 76.29% |
| CYP2C9 inhibition | - | 0.7012 | 70.12% |
| CYP2C19 inhibition | + | 0.7001 | 70.01% |
| CYP2D6 inhibition | - | 0.8746 | 87.46% |
| CYP1A2 inhibition | + | 0.9355 | 93.55% |
| CYP2C8 inhibition | + | 0.4740 | 47.40% |
| CYP inhibitory promiscuity | - | 0.7871 | 78.71% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8422 | 84.22% |
| Carcinogenicity (trinary) | Non-required | 0.4618 | 46.18% |
| Eye corrosion | - | 0.9860 | 98.60% |
| Eye irritation | - | 0.6599 | 65.99% |
| Skin irritation | - | 0.6008 | 60.08% |
| Skin corrosion | - | 0.9678 | 96.78% |
| Ames mutagenesis | + | 0.6046 | 60.46% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5261 | 52.61% |
| Micronuclear | - | 0.5241 | 52.41% |
| Hepatotoxicity | - | 0.5875 | 58.75% |
| skin sensitisation | - | 0.7805 | 78.05% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.6222 | 62.22% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | + | 0.8241 | 82.41% |
| Acute Oral Toxicity (c) | III | 0.8094 | 80.94% |
| Estrogen receptor binding | + | 0.8543 | 85.43% |
| Androgen receptor binding | - | 0.4924 | 49.24% |
| Thyroid receptor binding | + | 0.5468 | 54.68% |
| Glucocorticoid receptor binding | + | 0.5554 | 55.54% |
| Aromatase binding | + | 0.7463 | 74.63% |
| PPAR gamma | + | 0.9168 | 91.68% |
| Honey bee toxicity | - | 0.8220 | 82.20% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.8688 | 86.88% |
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 | 96.78% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.68% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.42% | 91.11% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 93.92% | 82.69% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 92.39% | 91.49% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 91.78% | 93.03% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.35% | 99.23% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.25% | 94.75% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 89.49% | 96.38% |
| CHEMBL2535 | P11166 | Glucose transporter | 88.57% | 98.75% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 88.29% | 99.15% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.92% | 97.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.88% | 90.71% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.86% | 94.00% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 83.74% | 96.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.48% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.15% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.89% | 95.89% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 82.86% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.71% | 96.09% |
| CHEMBL2056 | P21728 | Dopamine D1 receptor | 81.08% | 91.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.71% | 92.94% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 80.59% | 83.00% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 80.35% | 96.67% |
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 | 16099379 |
| LOTUS | LTS0002763 |
| wikiData | Q77378745 |