1'-Heptyl-6-hydroxy-5'-methoxy-4-nonyl-2,3'-dioxospiro[1-benzofuran-3,6'-cyclohexa-1,4-diene]-5-carboxylic acid
| Internal ID | da22a7eb-def6-46f7-a461-b4978a9f66a2 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Salicylic acid and derivatives |
| IUPAC Name | 1'-heptyl-6-hydroxy-5'-methoxy-4-nonyl-2,3'-dioxospiro[1-benzofuran-3,6'-cyclohexa-1,4-diene]-5-carboxylic acid |
| SMILES (Canonical) | CCCCCCCCCC1=C(C(=CC2=C1C3(C(=CC(=O)C=C3OC)CCCCCCC)C(=O)O2)O)C(=O)O |
| SMILES (Isomeric) | CCCCCCCCCC1=C(C(=CC2=C1C3(C(=CC(=O)C=C3OC)CCCCCCC)C(=O)O2)O)C(=O)O |
| InChI | InChI=1S/C31H42O7/c1-4-6-8-10-11-13-15-17-23-27(29(34)35)24(33)20-25-28(23)31(30(36)38-25)21(16-14-12-9-7-5-2)18-22(32)19-26(31)37-3/h18-20,33H,4-17H2,1-3H3,(H,34,35) |
| InChI Key | PJEGQCVEQKGGJA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H42O7 |
| Molecular Weight | 526.70 g/mol |
| Exact Mass | 526.29305367 g/mol |
| Topological Polar Surface Area (TPSA) | 110.00 Ų |
| XlogP | 8.80 |
| Atomic LogP (AlogP) | 6.94 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 16 |
| There are no found synonyms. |
![2D Structure of 1'-Heptyl-6-hydroxy-5'-methoxy-4-nonyl-2,3'-dioxospiro[1-benzofuran-3,6'-cyclohexa-1,4-diene]-5-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/0d552ac0-85b1-11ee-90ce-dfbc19d054ed.jpg "2D Structure of 1'-Heptyl-6-hydroxy-5'-methoxy-4-nonyl-2,3'-dioxospiro[1-benzofuran-3,6'-cyclohexa-1,4-diene]-5-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9844 | 98.44% |
| Caco-2 | - | 0.7010 | 70.10% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.8143 | 81.43% |
| Subcellular localzation | Mitochondria | 0.7374 | 73.74% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7917 | 79.17% |
| OATP1B3 inhibitior | + | 0.9039 | 90.39% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.9332 | 93.32% |
| P-glycoprotein inhibitior | + | 0.7382 | 73.82% |
| P-glycoprotein substrate | - | 0.6367 | 63.67% |
| CYP3A4 substrate | + | 0.6300 | 63.00% |
| CYP2C9 substrate | - | 0.8024 | 80.24% |
| CYP2D6 substrate | - | 0.8887 | 88.87% |
| CYP3A4 inhibition | + | 0.5967 | 59.67% |
| CYP2C9 inhibition | - | 0.5533 | 55.33% |
| CYP2C19 inhibition | - | 0.5975 | 59.75% |
| CYP2D6 inhibition | - | 0.8682 | 86.82% |
| CYP1A2 inhibition | + | 0.7151 | 71.51% |
| CYP2C8 inhibition | + | 0.6806 | 68.06% |
| CYP inhibitory promiscuity | + | 0.7960 | 79.60% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5726 | 57.26% |
| Eye corrosion | - | 0.9914 | 99.14% |
| Eye irritation | - | 0.7177 | 71.77% |
| Skin irritation | - | 0.6768 | 67.68% |
| Skin corrosion | - | 0.9384 | 93.84% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5758 | 57.58% |
| Micronuclear | - | 0.7000 | 70.00% |
| Hepatotoxicity | + | 0.5908 | 59.08% |
| skin sensitisation | - | 0.8308 | 83.08% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | + | 0.4782 | 47.82% |
| Acute Oral Toxicity (c) | II | 0.4063 | 40.63% |
| Estrogen receptor binding | + | 0.7617 | 76.17% |
| Androgen receptor binding | + | 0.7128 | 71.28% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.7125 | 71.25% |
| Aromatase binding | + | 0.5616 | 56.16% |
| PPAR gamma | + | 0.6848 | 68.48% |
| Honey bee toxicity | - | 0.9427 | 94.27% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.6160 | 61.60% |
| 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 | 98.01% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.64% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.78% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.62% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.25% | 96.09% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 93.09% | 89.63% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.23% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.70% | 95.56% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 91.59% | 92.08% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.72% | 99.23% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 89.55% | 96.95% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 87.34% | 93.31% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.20% | 94.73% |
| CHEMBL2146302 | O94925 | Glutaminase kidney isoform, mitochondrial | 86.97% | 100.00% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 85.33% | 94.42% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 84.52% | 82.38% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 83.68% | 94.80% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.95% | 90.71% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.94% | 93.56% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.24% | 95.50% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.69% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163097754 |
| LOTUS | LTS0105145 |
| wikiData | Q105209912 |