7',8'-Dihydroaigialospirol
| Internal ID | a3a35828-4481-4419-8556-3ef9dda44d14 |
| Taxonomy | Organoheterocyclic compounds > Benzofurans > Benzofuranones |
| IUPAC Name | (3S)-3-[(2R,4S,5S,6R,8S)-4,5-dihydroxy-8-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-7-hydroxy-5-methoxy-3H-2-benzofuran-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H24O8/c1-9-4-3-5-19(26-9)17(22)13(21)8-14(27-19)16-11-6-10(24-2)7-12(20)15(11)18(23)25-16/h6-7,9,13-14,16-17,20-22H,3-5,8H2,1-2H3/t9-,13-,14+,16-,17-,19+/m0/s1 |
| InChI Key | QFZJSCIGJZMWJL-YLZOTCFESA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C19H24O8 |
| Molecular Weight | 380.40 g/mol |
| Exact Mass | 380.14711772 g/mol |
| Topological Polar Surface Area (TPSA) | 115.00 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | 1.41 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9164 | 91.64% |
| Caco-2 | - | 0.6221 | 62.21% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7949 | 79.49% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8886 | 88.86% |
| OATP1B3 inhibitior | + | 0.8585 | 85.85% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8321 | 83.21% |
| BSEP inhibitior | + | 0.6690 | 66.90% |
| P-glycoprotein inhibitior | - | 0.6959 | 69.59% |
| P-glycoprotein substrate | - | 0.7722 | 77.22% |
| CYP3A4 substrate | + | 0.6635 | 66.35% |
| CYP2C9 substrate | - | 0.6060 | 60.60% |
| CYP2D6 substrate | - | 0.8395 | 83.95% |
| CYP3A4 inhibition | - | 0.7226 | 72.26% |
| CYP2C9 inhibition | - | 0.8704 | 87.04% |
| CYP2C19 inhibition | - | 0.8008 | 80.08% |
| CYP2D6 inhibition | - | 0.8987 | 89.87% |
| CYP1A2 inhibition | - | 0.6494 | 64.94% |
| CYP2C8 inhibition | - | 0.6082 | 60.82% |
| CYP inhibitory promiscuity | - | 0.9284 | 92.84% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.4953 | 49.53% |
| Eye corrosion | - | 0.9903 | 99.03% |
| Eye irritation | - | 0.9405 | 94.05% |
| Skin irritation | - | 0.7001 | 70.01% |
| Skin corrosion | - | 0.9086 | 90.86% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7249 | 72.49% |
| Micronuclear | - | 0.7100 | 71.00% |
| Hepatotoxicity | + | 0.5370 | 53.70% |
| skin sensitisation | - | 0.8742 | 87.42% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | + | 0.6408 | 64.08% |
| Acute Oral Toxicity (c) | II | 0.3944 | 39.44% |
| Estrogen receptor binding | + | 0.8334 | 83.34% |
| Androgen receptor binding | + | 0.6948 | 69.48% |
| Thyroid receptor binding | + | 0.5800 | 58.00% |
| Glucocorticoid receptor binding | + | 0.7327 | 73.27% |
| Aromatase binding | + | 0.6177 | 61.77% |
| PPAR gamma | + | 0.7162 | 71.62% |
| Honey bee toxicity | - | 0.8380 | 83.80% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9492 | 94.92% |
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 | 99.55% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 99.01% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 98.41% | 97.09% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 95.50% | 91.07% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.39% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.85% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.31% | 94.45% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 91.06% | 92.62% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.99% | 90.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 89.99% | 99.15% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.93% | 99.23% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.99% | 97.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.69% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.69% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.47% | 94.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.90% | 92.94% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 85.33% | 93.99% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 84.73% | 97.05% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.29% | 95.89% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 84.12% | 95.93% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.01% | 94.75% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.69% | 91.19% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.62% | 86.33% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 81.60% | 93.40% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.11% | 98.75% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 81.06% | 96.00% |
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 | 44127734 |
| LOTUS | LTS0105003 |
| wikiData | Q77380830 |