Methyl 5-hydroxy-3'-(3-hydroxyprop-1-en-2-yl)-3-oxospiro[1-benzofuran-2,2'-cyclopentane]-1'-carboxylate
| Internal ID | 4f8e766d-7811-4be7-8671-3db9758ea64c |
| Taxonomy | Organoheterocyclic compounds > Benzofurans |
| IUPAC Name | methyl 5-hydroxy-3'-(3-hydroxyprop-1-en-2-yl)-3-oxospiro[1-benzofuran-2,2'-cyclopentane]-1'-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H18O6/c1-9(8-18)12-4-5-13(16(21)22-2)17(12)15(20)11-7-10(19)3-6-14(11)23-17/h3,6-7,12-13,18-19H,1,4-5,8H2,2H3 |
| InChI Key | ORVNVUQPUSWABI-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H18O6 |
| Molecular Weight | 318.32 g/mol |
| Exact Mass | 318.11033829 g/mol |
| Topological Polar Surface Area (TPSA) | 93.10 Ų |
| XlogP | 1.60 |
| Atomic LogP (AlogP) | 1.45 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of Methyl 5-hydroxy-3'-(3-hydroxyprop-1-en-2-yl)-3-oxospiro[1-benzofuran-2,2'-cyclopentane]-1'-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/fe8922d0-855b-11ee-8a7e-5fd97434924f.jpg "2D Structure of Methyl 5-hydroxy-3'-(3-hydroxyprop-1-en-2-yl)-3-oxospiro[1-benzofuran-2,2'-cyclopentane]-1'-carboxylate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9603 | 96.03% |
| Caco-2 | + | 0.5209 | 52.09% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.8426 | 84.26% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8595 | 85.95% |
| OATP1B3 inhibitior | + | 0.9448 | 94.48% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.9088 | 90.88% |
| P-glycoprotein inhibitior | - | 0.8670 | 86.70% |
| P-glycoprotein substrate | - | 0.5347 | 53.47% |
| CYP3A4 substrate | + | 0.6157 | 61.57% |
| CYP2C9 substrate | - | 0.7925 | 79.25% |
| CYP2D6 substrate | - | 0.8027 | 80.27% |
| CYP3A4 inhibition | + | 0.5293 | 52.93% |
| CYP2C9 inhibition | - | 0.5660 | 56.60% |
| CYP2C19 inhibition | - | 0.5562 | 55.62% |
| CYP2D6 inhibition | - | 0.8840 | 88.40% |
| CYP1A2 inhibition | + | 0.5697 | 56.97% |
| CYP2C8 inhibition | + | 0.5625 | 56.25% |
| CYP inhibitory promiscuity | - | 0.5272 | 52.72% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9043 | 90.43% |
| Carcinogenicity (trinary) | Non-required | 0.5439 | 54.39% |
| Eye corrosion | - | 0.9776 | 97.76% |
| Eye irritation | - | 0.8784 | 87.84% |
| Skin irritation | - | 0.7453 | 74.53% |
| Skin corrosion | - | 0.9430 | 94.30% |
| Ames mutagenesis | - | 0.6070 | 60.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6878 | 68.78% |
| Micronuclear | - | 0.6800 | 68.00% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | - | 0.7606 | 76.06% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | + | 0.7553 | 75.53% |
| Acute Oral Toxicity (c) | III | 0.4700 | 47.00% |
| Estrogen receptor binding | + | 0.7541 | 75.41% |
| Androgen receptor binding | + | 0.7201 | 72.01% |
| Thyroid receptor binding | + | 0.6600 | 66.00% |
| Glucocorticoid receptor binding | + | 0.7563 | 75.63% |
| Aromatase binding | - | 0.5319 | 53.19% |
| PPAR gamma | + | 0.5978 | 59.78% |
| Honey bee toxicity | - | 0.8811 | 88.11% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9812 | 98.12% |
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 | 99.39% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.76% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.66% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.55% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.56% | 95.56% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 86.79% | 94.80% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.70% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.88% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.83% | 99.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.44% | 91.19% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.19% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.14% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.04% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.90% | 100.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.88% | 90.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.41% | 90.71% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.05% | 94.00% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 80.41% | 89.67% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 80.04% | 83.82% |
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 | 162815976 |
| LOTUS | LTS0067890 |
| wikiData | Q104193681 |