(3R)-6-hydroxy-1'-methoxy-2,3'-dioxo-5'-pentyl-4-propylspiro[1-benzofuran-3,6'-cyclohexa-1,4-diene]-5-carboxylic acid
| Internal ID | 2f6b9c99-46d1-439c-b949-2c57c7e27670 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Salicylic acid and derivatives |
| IUPAC Name | (3R)-6-hydroxy-1'-methoxy-2,3'-dioxo-5'-pentyl-4-propylspiro[1-benzofuran-3,6'-cyclohexa-1,4-diene]-5-carboxylic acid |
| SMILES (Canonical) | CCCCCC1=CC(=O)C=C(C12C3=C(C=C(C(=C3CCC)C(=O)O)O)OC2=O)OC |
| SMILES (Isomeric) | CCCCCC1=CC(=O)C=C([C@]12C3=C(C=C(C(=C3CCC)C(=O)O)O)OC2=O)OC |
| InChI | InChI=1S/C23H26O7/c1-4-6-7-9-13-10-14(24)11-18(29-3)23(13)20-15(8-5-2)19(21(26)27)16(25)12-17(20)30-22(23)28/h10-12,25H,4-9H2,1-3H3,(H,26,27)/t23-/m0/s1 |
| InChI Key | OGHDDCUUSUVVIF-QHCPKHFHSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H26O7 |
| Molecular Weight | 414.40 g/mol |
| Exact Mass | 414.16785316 g/mol |
| Topological Polar Surface Area (TPSA) | 110.00 Ų |
| XlogP | 4.50 |
| Atomic LogP (AlogP) | 3.82 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of (3R)-6-hydroxy-1'-methoxy-2,3'-dioxo-5'-pentyl-4-propylspiro[1-benzofuran-3,6'-cyclohexa-1,4-diene]-5-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/5ad08130-818c-11ee-b6f7-5988506fa1b6.jpg "2D Structure of (3R)-6-hydroxy-1'-methoxy-2,3'-dioxo-5'-pentyl-4-propylspiro[1-benzofuran-3,6'-cyclohexa-1,4-diene]-5-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9826 | 98.26% |
| Caco-2 | + | 0.5407 | 54.07% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.8143 | 81.43% |
| Subcellular localzation | Mitochondria | 0.7111 | 71.11% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7859 | 78.59% |
| OATP1B3 inhibitior | + | 0.9039 | 90.39% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.7924 | 79.24% |
| P-glycoprotein inhibitior | - | 0.4504 | 45.04% |
| P-glycoprotein substrate | - | 0.6049 | 60.49% |
| CYP3A4 substrate | + | 0.6212 | 62.12% |
| CYP2C9 substrate | - | 0.8024 | 80.24% |
| CYP2D6 substrate | - | 0.8887 | 88.87% |
| CYP3A4 inhibition | + | 0.5727 | 57.27% |
| CYP2C9 inhibition | + | 0.5349 | 53.49% |
| CYP2C19 inhibition | - | 0.6250 | 62.50% |
| CYP2D6 inhibition | - | 0.8503 | 85.03% |
| CYP1A2 inhibition | + | 0.7025 | 70.25% |
| CYP2C8 inhibition | + | 0.6631 | 66.31% |
| CYP inhibitory promiscuity | + | 0.8574 | 85.74% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5192 | 51.92% |
| Eye corrosion | - | 0.9910 | 99.10% |
| Eye irritation | - | 0.5698 | 56.98% |
| Skin irritation | - | 0.6781 | 67.81% |
| Skin corrosion | - | 0.9298 | 92.98% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5115 | 51.15% |
| Micronuclear | - | 0.6800 | 68.00% |
| Hepatotoxicity | + | 0.5908 | 59.08% |
| skin sensitisation | - | 0.8190 | 81.90% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | + | 0.5764 | 57.64% |
| Acute Oral Toxicity (c) | II | 0.3591 | 35.91% |
| Estrogen receptor binding | + | 0.8156 | 81.56% |
| Androgen receptor binding | + | 0.6642 | 66.42% |
| Thyroid receptor binding | - | 0.5383 | 53.83% |
| Glucocorticoid receptor binding | + | 0.7665 | 76.65% |
| Aromatase binding | + | 0.5817 | 58.17% |
| PPAR gamma | + | 0.8806 | 88.06% |
| Honey bee toxicity | - | 0.9365 | 93.65% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.5140 | 51.40% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.20% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.18% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.94% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.41% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.50% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.13% | 99.17% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 89.88% | 89.63% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.72% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.60% | 99.23% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.72% | 96.95% |
| CHEMBL2146302 | O94925 | Glutaminase kidney isoform, mitochondrial | 86.43% | 100.00% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 86.04% | 94.42% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 85.84% | 93.31% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 85.29% | 92.08% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.27% | 94.73% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.88% | 90.71% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 82.10% | 82.38% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.80% | 95.50% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.70% | 96.00% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 80.54% | 94.80% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162901325 |
| LOTUS | LTS0013455 |
| wikiData | Q105191611 |