Soudanone E
| Internal ID | 5e7062a4-6724-434b-96b3-2a4bbfb6f546 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Hydroxybenzoic acid derivatives |
| IUPAC Name | (3R)-6,8-dihydroxy-3-(6-hydroxyheptyl)-5-methyl-3,4-dihydroisochromen-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H24O5/c1-10(18)6-4-3-5-7-12-8-13-11(2)14(19)9-15(20)16(13)17(21)22-12/h9-10,12,18-20H,3-8H2,1-2H3/t10?,12-/m1/s1 |
| InChI Key | WDVHXCGXSFJFIS-TVKKRMFBSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C17H24O5 |
| Molecular Weight | 308.40 g/mol |
| Exact Mass | 308.16237386 g/mol |
| Topological Polar Surface Area (TPSA) | 87.00 Ų |
| XlogP | 3.80 |
| Atomic LogP (AlogP) | 2.82 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 6 |
| CHEMBL3580985 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9273 | 92.73% |
| Caco-2 | + | 0.7249 | 72.49% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.7051 | 70.51% |
| OATP2B1 inhibitior | - | 0.8526 | 85.26% |
| OATP1B1 inhibitior | + | 0.8918 | 89.18% |
| OATP1B3 inhibitior | + | 0.8935 | 89.35% |
| MATE1 inhibitior | - | 0.7200 | 72.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.7525 | 75.25% |
| P-glycoprotein inhibitior | - | 0.8913 | 89.13% |
| P-glycoprotein substrate | - | 0.6521 | 65.21% |
| CYP3A4 substrate | + | 0.5724 | 57.24% |
| CYP2C9 substrate | - | 0.5505 | 55.05% |
| CYP2D6 substrate | - | 0.8253 | 82.53% |
| CYP3A4 inhibition | + | 0.6354 | 63.54% |
| CYP2C9 inhibition | - | 0.9123 | 91.23% |
| CYP2C19 inhibition | - | 0.8397 | 83.97% |
| CYP2D6 inhibition | - | 0.8865 | 88.65% |
| CYP1A2 inhibition | + | 0.5153 | 51.53% |
| CYP2C8 inhibition | - | 0.8944 | 89.44% |
| CYP inhibitory promiscuity | - | 0.8765 | 87.65% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.7645 | 76.45% |
| Eye corrosion | - | 0.9926 | 99.26% |
| Eye irritation | - | 0.7621 | 76.21% |
| Skin irritation | - | 0.6497 | 64.97% |
| Skin corrosion | - | 0.9086 | 90.86% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6015 | 60.15% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | + | 0.5927 | 59.27% |
| skin sensitisation | - | 0.8280 | 82.80% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.6215 | 62.15% |
| Acute Oral Toxicity (c) | I | 0.3384 | 33.84% |
| Estrogen receptor binding | + | 0.7637 | 76.37% |
| Androgen receptor binding | + | 0.6917 | 69.17% |
| Thyroid receptor binding | + | 0.6639 | 66.39% |
| Glucocorticoid receptor binding | + | 0.6074 | 60.74% |
| Aromatase binding | - | 0.6026 | 60.26% |
| PPAR gamma | + | 0.6622 | 66.22% |
| Honey bee toxicity | - | 0.9193 | 91.93% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.6438 | 64.38% |
| Fish aquatic toxicity | + | 0.9838 | 98.38% |
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 | 98.32% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.12% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.00% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.22% | 94.73% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 90.72% | 93.40% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.89% | 89.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.69% | 93.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.68% | 85.14% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.16% | 90.71% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.62% | 96.47% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.80% | 99.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.71% | 99.23% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 82.51% | 91.49% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 82.35% | 93.18% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.04% | 97.09% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 81.70% | 99.15% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.64% | 96.09% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.61% | 93.03% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 81.53% | 96.21% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 81.52% | 93.99% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.70% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 122178567 |
| LOTUS | LTS0271509 |
| wikiData | Q77571202 |