(1'S)-sporulosol
| Internal ID | 80f3b46e-5292-4247-8b0e-29f78d28e097 |
| Taxonomy | Phenylpropanoids and polyketides > Coumarins and derivatives |
| IUPAC Name | 4-[[(2S)-2,4-dimethyl-3-oxo-1-benzofuran-2-yl]oxy]-7-hydroxy-3,9-dimethoxy-1-methylbenzo[c]chromen-6-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H22O8/c1-12-7-6-8-17-20(12)24(28)26(3,33-17)34-22-18(31-5)9-13(2)19-15-10-14(30-4)11-16(27)21(15)25(29)32-23(19)22/h6-11,27H,1-5H3/t26-/m0/s1 |
| InChI Key | PWNYACBJAUETEX-SANMLTNESA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C26H22O8 |
| Molecular Weight | 462.40 g/mol |
| Exact Mass | 462.13146766 g/mol |
| Topological Polar Surface Area (TPSA) | 101.00 Ų |
| XlogP | 5.40 |
| Atomic LogP (AlogP) | 4.66 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9259 | 92.59% |
| Caco-2 | + | 0.5555 | 55.55% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7469 | 74.69% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9017 | 90.17% |
| OATP1B3 inhibitior | + | 0.8906 | 89.06% |
| MATE1 inhibitior | - | 0.7400 | 74.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.9395 | 93.95% |
| P-glycoprotein inhibitior | + | 0.8714 | 87.14% |
| P-glycoprotein substrate | - | 0.5577 | 55.77% |
| CYP3A4 substrate | + | 0.6532 | 65.32% |
| CYP2C9 substrate | + | 0.6281 | 62.81% |
| CYP2D6 substrate | - | 0.8750 | 87.50% |
| CYP3A4 inhibition | - | 0.6257 | 62.57% |
| CYP2C9 inhibition | - | 0.9108 | 91.08% |
| CYP2C19 inhibition | - | 0.8093 | 80.93% |
| CYP2D6 inhibition | - | 0.8934 | 89.34% |
| CYP1A2 inhibition | - | 0.5858 | 58.58% |
| CYP2C8 inhibition | + | 0.8358 | 83.58% |
| CYP inhibitory promiscuity | - | 0.7586 | 75.86% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Danger | 0.4937 | 49.37% |
| Eye corrosion | - | 0.9837 | 98.37% |
| Eye irritation | - | 0.7797 | 77.97% |
| Skin irritation | - | 0.7611 | 76.11% |
| Skin corrosion | - | 0.9675 | 96.75% |
| Ames mutagenesis | + | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7035 | 70.35% |
| Micronuclear | + | 0.8100 | 81.00% |
| Hepatotoxicity | - | 0.5948 | 59.48% |
| skin sensitisation | - | 0.8757 | 87.57% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.6936 | 69.36% |
| Acute Oral Toxicity (c) | II | 0.6348 | 63.48% |
| Estrogen receptor binding | + | 0.9206 | 92.06% |
| Androgen receptor binding | + | 0.7654 | 76.54% |
| Thyroid receptor binding | + | 0.7071 | 70.71% |
| Glucocorticoid receptor binding | + | 0.8799 | 87.99% |
| Aromatase binding | + | 0.6157 | 61.57% |
| PPAR gamma | + | 0.8345 | 83.45% |
| Honey bee toxicity | - | 0.7771 | 77.71% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9489 | 94.89% |
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 | 99.62% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.95% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 97.13% | 94.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 96.74% | 99.15% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.90% | 85.14% |
| CHEMBL240 | Q12809 | HERG | 95.88% | 89.76% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.56% | 94.45% |
| CHEMBL2535 | P11166 | Glucose transporter | 94.29% | 98.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.42% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.13% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.56% | 94.73% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.01% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.66% | 98.95% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 88.13% | 93.31% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.89% | 95.50% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 85.40% | 93.65% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.00% | 99.17% |
| CHEMBL2146302 | O94925 | Glutaminase kidney isoform, mitochondrial | 83.72% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.37% | 97.09% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 82.81% | 100.00% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 81.49% | 94.80% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 81.32% | 93.18% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.16% | 95.89% |
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 | 146684132 |
| LOTUS | LTS0129772 |
| wikiData | Q105215919 |