(2,3,4,5-tetrahydroxy-6-oxohexyl) 6-ethenyl-7-hydroxy-2',2',6-trimethyl-1-oxospiro[5,7-dihydro-4H-2-benzofuran-3,6'-cyclohexane]-1'-carboxylate
| Internal ID | 06800531-d800-4abd-8ea0-f1ace650ccd0 |
| Taxonomy | Organoheterocyclic compounds > Isobenzofurans |
| IUPAC Name | (2,3,4,5-tetrahydroxy-6-oxohexyl) 6-ethenyl-7-hydroxy-2',2',6-trimethyl-1-oxospiro[5,7-dihydro-4H-2-benzofuran-3,6'-cyclohexane]-1'-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H36O10/c1-5-24(4)10-7-13-16(20(24)31)21(32)35-25(13)9-6-8-23(2,3)19(25)22(33)34-12-15(28)18(30)17(29)14(27)11-26/h5,11,14-15,17-20,27-31H,1,6-10,12H2,2-4H3 |
| InChI Key | GCOAKVMEZGPBSC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H36O10 |
| Molecular Weight | 496.50 g/mol |
| Exact Mass | 496.23084734 g/mol |
| Topological Polar Surface Area (TPSA) | 171.00 Ų |
| XlogP | -0.30 |
| Atomic LogP (AlogP) | -0.06 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of (2,3,4,5-tetrahydroxy-6-oxohexyl) 6-ethenyl-7-hydroxy-2',2',6-trimethyl-1-oxospiro[5,7-dihydro-4H-2-benzofuran-3,6'-cyclohexane]-1'-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/bc1f76a0-8178-11ee-9bb2-9782b32c0f4c.jpg "2D Structure of (2,3,4,5-tetrahydroxy-6-oxohexyl) 6-ethenyl-7-hydroxy-2',2',6-trimethyl-1-oxospiro[5,7-dihydro-4H-2-benzofuran-3,6'-cyclohexane]-1'-carboxylate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9538 | 95.38% |
| Caco-2 | - | 0.7986 | 79.86% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.8514 | 85.14% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8467 | 84.67% |
| OATP1B3 inhibitior | + | 0.8786 | 87.86% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6324 | 63.24% |
| BSEP inhibitior | + | 0.7243 | 72.43% |
| P-glycoprotein inhibitior | - | 0.5152 | 51.52% |
| P-glycoprotein substrate | - | 0.5942 | 59.42% |
| CYP3A4 substrate | + | 0.6748 | 67.48% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8912 | 89.12% |
| CYP3A4 inhibition | - | 0.6387 | 63.87% |
| CYP2C9 inhibition | - | 0.6181 | 61.81% |
| CYP2C19 inhibition | - | 0.8390 | 83.90% |
| CYP2D6 inhibition | - | 0.9335 | 93.35% |
| CYP1A2 inhibition | - | 0.8221 | 82.21% |
| CYP2C8 inhibition | - | 0.5675 | 56.75% |
| CYP inhibitory promiscuity | - | 0.8918 | 89.18% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5825 | 58.25% |
| Eye corrosion | - | 0.9890 | 98.90% |
| Eye irritation | - | 0.9406 | 94.06% |
| Skin irritation | + | 0.5860 | 58.60% |
| Skin corrosion | - | 0.9335 | 93.35% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4314 | 43.14% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | - | 0.5027 | 50.27% |
| skin sensitisation | - | 0.8928 | 89.28% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | + | 0.6042 | 60.42% |
| Acute Oral Toxicity (c) | III | 0.5853 | 58.53% |
| Estrogen receptor binding | + | 0.7459 | 74.59% |
| Androgen receptor binding | + | 0.6342 | 63.42% |
| Thyroid receptor binding | + | 0.5375 | 53.75% |
| Glucocorticoid receptor binding | + | 0.7405 | 74.05% |
| Aromatase binding | + | 0.6761 | 67.61% |
| PPAR gamma | - | 0.5000 | 50.00% |
| Honey bee toxicity | - | 0.7830 | 78.30% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.7200 | 72.00% |
| Fish aquatic toxicity | + | 0.9967 | 99.67% |
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 | 99.12% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.61% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.09% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.51% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.85% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.85% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.22% | 95.56% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 90.78% | 91.07% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.17% | 97.09% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.66% | 92.62% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 85.57% | 98.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.82% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.26% | 94.73% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.15% | 95.50% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 83.98% | 97.05% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.11% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.04% | 90.00% |
| CHEMBL5028 | O14672 | ADAM10 | 83.00% | 97.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.88% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.61% | 95.89% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 80.62% | 89.63% |
| CHEMBL5555 | O00767 | Acyl-CoA desaturase | 80.21% | 97.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.18% | 100.00% |
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 | 162940371 |
| LOTUS | LTS0137737 |
| wikiData | Q104167050 |