Spiromastol E
| Internal ID | d793a75a-ce91-4a89-b740-ae7f74742ce6 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Diphenylethers |
| IUPAC Name | 4-hydroxy-2-(4-hydroxy-2-methoxy-6-propylphenoxy)-6-propylbenzoic acid |
| SMILES (Canonical) | CCCC1=C(C(=CC(=C1)O)OC2=C(C=C(C=C2OC)O)CCC)C(=O)O |
| SMILES (Isomeric) | CCCC1=C(C(=CC(=C1)O)OC2=C(C=C(C=C2OC)O)CCC)C(=O)O |
| InChI | InChI=1S/C20H24O6/c1-4-6-12-8-14(21)10-16(18(12)20(23)24)26-19-13(7-5-2)9-15(22)11-17(19)25-3/h8-11,21-22H,4-7H2,1-3H3,(H,23,24) |
| InChI Key | XHIOULPFUBIBHT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H24O6 |
| Molecular Weight | 360.40 g/mol |
| Exact Mass | 360.15728848 g/mol |
| Topological Polar Surface Area (TPSA) | 96.20 Ų |
| XlogP | 4.90 |
| Atomic LogP (AlogP) | 4.50 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 8 |
| 4-hydroxy-2-(4-hydroxy-2-methoxy-6-propylphenoxy)-6-propylbenzoic acid |
| RefChem:184913 |
| 4-Hydroxy-2-(4-hydroxy-2-methoxy-6-propylphenoxy)-6-propylbenzoate |
| CHEBI:208969 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9409 | 94.09% |
| Caco-2 | + | 0.8541 | 85.41% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.8724 | 87.24% |
| OATP2B1 inhibitior | - | 0.7164 | 71.64% |
| OATP1B1 inhibitior | + | 0.8970 | 89.70% |
| OATP1B3 inhibitior | + | 0.8791 | 87.91% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.7966 | 79.66% |
| P-glycoprotein inhibitior | - | 0.6005 | 60.05% |
| P-glycoprotein substrate | - | 0.8043 | 80.43% |
| CYP3A4 substrate | - | 0.5546 | 55.46% |
| CYP2C9 substrate | - | 0.6141 | 61.41% |
| CYP2D6 substrate | - | 0.8711 | 87.11% |
| CYP3A4 inhibition | - | 0.8737 | 87.37% |
| CYP2C9 inhibition | + | 0.6601 | 66.01% |
| CYP2C19 inhibition | + | 0.5274 | 52.74% |
| CYP2D6 inhibition | - | 0.8054 | 80.54% |
| CYP1A2 inhibition | + | 0.6471 | 64.71% |
| CYP2C8 inhibition | + | 0.7571 | 75.71% |
| CYP inhibitory promiscuity | - | 0.5149 | 51.49% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7143 | 71.43% |
| Carcinogenicity (trinary) | Non-required | 0.6537 | 65.37% |
| Eye corrosion | - | 0.9830 | 98.30% |
| Eye irritation | + | 0.6450 | 64.50% |
| Skin irritation | - | 0.8219 | 82.19% |
| Skin corrosion | - | 0.9321 | 93.21% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6626 | 66.26% |
| Micronuclear | - | 0.6500 | 65.00% |
| Hepatotoxicity | + | 0.5283 | 52.83% |
| skin sensitisation | - | 0.8949 | 89.49% |
| Respiratory toxicity | - | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.5281 | 52.81% |
| Mitochondrial toxicity | - | 0.6375 | 63.75% |
| Nephrotoxicity | + | 0.6386 | 63.86% |
| Acute Oral Toxicity (c) | III | 0.5723 | 57.23% |
| Estrogen receptor binding | + | 0.8192 | 81.92% |
| Androgen receptor binding | - | 0.5000 | 50.00% |
| Thyroid receptor binding | - | 0.5089 | 50.89% |
| Glucocorticoid receptor binding | + | 0.7163 | 71.63% |
| Aromatase binding | + | 0.6665 | 66.65% |
| PPAR gamma | + | 0.8035 | 80.35% |
| Honey bee toxicity | - | 0.9400 | 94.00% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.7300 | 73.00% |
| Fish aquatic toxicity | + | 0.9887 | 98.87% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.81% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.07% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.80% | 99.17% |
| CHEMBL2535 | P11166 | Glucose transporter | 89.48% | 98.75% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.42% | 98.95% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 88.66% | 96.95% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 87.59% | 90.20% |
| CHEMBL3194 | P02766 | Transthyretin | 86.97% | 90.71% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 86.68% | 97.21% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.14% | 95.56% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 85.24% | 94.42% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 85.00% | 95.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.37% | 96.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.14% | 91.11% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.47% | 90.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.04% | 95.50% |
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 | 139586961 |
| LOTUS | LTS0187135 |
| wikiData | Q77518090 |