4'-Deoxy-7',8'-dihydroaigialospirol
| Internal ID | 27b2f316-1104-47ba-8e89-fe196f91dae4 |
| Taxonomy | Organoheterocyclic compounds > Benzofurans > Benzofuranones |
| IUPAC Name | (3S)-7-hydroxy-3-[(2R,5S,6R,8S)-5-hydroxy-8-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-5-methoxy-3H-2-benzofuran-1-one |
| SMILES (Canonical) | CC1CCCC2(O1)C(CCC(O2)C3C4=C(C(=CC(=C4)OC)O)C(=O)O3)O |
| SMILES (Isomeric) | C[C@H]1CCC[C@]2(O1)[C@H](CC[C@@H](O2)[C@@H]3C4=C(C(=CC(=C4)OC)O)C(=O)O3)O |
| InChI | InChI=1S/C19H24O7/c1-10-4-3-7-19(25-10)15(21)6-5-14(26-19)17-12-8-11(23-2)9-13(20)16(12)18(22)24-17/h8-10,14-15,17,20-21H,3-7H2,1-2H3/t10-,14+,15-,17-,19+/m0/s1 |
| InChI Key | OJAFRAAQCYCPAI-KALNQIPCSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H24O7 |
| Molecular Weight | 364.40 g/mol |
| Exact Mass | 364.15220310 g/mol |
| Topological Polar Surface Area (TPSA) | 94.40 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 2.44 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9696 | 96.96% |
| Caco-2 | + | 0.5265 | 52.65% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.8240 | 82.40% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8977 | 89.77% |
| OATP1B3 inhibitior | + | 0.8181 | 81.81% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.8821 | 88.21% |
| BSEP inhibitior | + | 0.7158 | 71.58% |
| P-glycoprotein inhibitior | - | 0.6591 | 65.91% |
| P-glycoprotein substrate | - | 0.8008 | 80.08% |
| CYP3A4 substrate | + | 0.6789 | 67.89% |
| CYP2C9 substrate | - | 0.5885 | 58.85% |
| CYP2D6 substrate | - | 0.8288 | 82.88% |
| CYP3A4 inhibition | - | 0.6659 | 66.59% |
| CYP2C9 inhibition | - | 0.8389 | 83.89% |
| CYP2C19 inhibition | - | 0.7916 | 79.16% |
| CYP2D6 inhibition | - | 0.8418 | 84.18% |
| CYP1A2 inhibition | - | 0.5762 | 57.62% |
| CYP2C8 inhibition | - | 0.5793 | 57.93% |
| CYP inhibitory promiscuity | - | 0.8683 | 86.83% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5177 | 51.77% |
| Eye corrosion | - | 0.9894 | 98.94% |
| Eye irritation | - | 0.9360 | 93.60% |
| Skin irritation | - | 0.7399 | 73.99% |
| Skin corrosion | - | 0.9334 | 93.34% |
| Ames mutagenesis | - | 0.8100 | 81.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5753 | 57.53% |
| Micronuclear | - | 0.7600 | 76.00% |
| Hepatotoxicity | + | 0.5283 | 52.83% |
| skin sensitisation | - | 0.8890 | 88.90% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | + | 0.6469 | 64.69% |
| Acute Oral Toxicity (c) | II | 0.4173 | 41.73% |
| Estrogen receptor binding | + | 0.8713 | 87.13% |
| Androgen receptor binding | + | 0.6956 | 69.56% |
| Thyroid receptor binding | + | 0.6027 | 60.27% |
| Glucocorticoid receptor binding | + | 0.7865 | 78.65% |
| Aromatase binding | + | 0.6365 | 63.65% |
| PPAR gamma | + | 0.7067 | 70.67% |
| Honey bee toxicity | - | 0.8753 | 87.53% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9586 | 95.86% |
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 | 99.07% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 97.09% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.66% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.62% | 85.14% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 93.84% | 91.07% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.32% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.75% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.55% | 99.23% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 90.14% | 92.62% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 90.02% | 93.99% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 88.77% | 99.18% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 88.70% | 99.15% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.40% | 94.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.35% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.33% | 89.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.40% | 92.94% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.11% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.89% | 94.45% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.60% | 90.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.02% | 94.75% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 81.46% | 91.71% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 81.44% | 97.05% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.79% | 97.14% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 80.48% | 96.21% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 80.10% | 93.40% |
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 | 44127633 |
| LOTUS | LTS0075525 |
| wikiData | Q77495744 |