Marlphenol F
| Internal ID | 69e72794-1c66-4d86-8da7-1c0ad90c251c |
| Taxonomy | Phenylpropanoids and polyketides > Phenylpropanoic acids |
| IUPAC Name | (2S)-2-[(S)-1,3-benzodioxol-5-yl-(3-hydroxy-4-methoxyphenyl)methyl]-4-hydroxy-3-(hydroxymethyl)butanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H22O8/c1-26-15-4-2-11(6-14(15)23)18(19(20(24)25)13(8-21)9-22)12-3-5-16-17(7-12)28-10-27-16/h2-7,13,18-19,21-23H,8-10H2,1H3,(H,24,25)/t18-,19+/m0/s1 |
| InChI Key | MYACVXQAJCXMKH-RBUKOAKNSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H22O8 |
| Molecular Weight | 390.40 g/mol |
| Exact Mass | 390.13146766 g/mol |
| Topological Polar Surface Area (TPSA) | 126.00 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | 1.56 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 8 |
| CHEMBL2334860 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8566 | 85.66% |
| Caco-2 | - | 0.6587 | 65.87% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.5642 | 56.42% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9159 | 91.59% |
| OATP1B3 inhibitior | + | 0.9690 | 96.90% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.5915 | 59.15% |
| P-glycoprotein inhibitior | - | 0.5806 | 58.06% |
| P-glycoprotein substrate | - | 0.8019 | 80.19% |
| CYP3A4 substrate | - | 0.5389 | 53.89% |
| CYP2C9 substrate | - | 0.6000 | 60.00% |
| CYP2D6 substrate | - | 0.8138 | 81.38% |
| CYP3A4 inhibition | + | 0.6849 | 68.49% |
| CYP2C9 inhibition | + | 0.6406 | 64.06% |
| CYP2C19 inhibition | + | 0.6162 | 61.62% |
| CYP2D6 inhibition | - | 0.7312 | 73.12% |
| CYP1A2 inhibition | - | 0.8058 | 80.58% |
| CYP2C8 inhibition | - | 0.7695 | 76.95% |
| CYP inhibitory promiscuity | + | 0.8442 | 84.42% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5118 | 51.18% |
| Eye corrosion | - | 0.9883 | 98.83% |
| Eye irritation | - | 0.8584 | 85.84% |
| Skin irritation | - | 0.7667 | 76.67% |
| Skin corrosion | - | 0.9455 | 94.55% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6796 | 67.96% |
| Micronuclear | + | 0.6933 | 69.33% |
| Hepatotoxicity | - | 0.6071 | 60.71% |
| skin sensitisation | - | 0.8092 | 80.92% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.8158 | 81.58% |
| Acute Oral Toxicity (c) | III | 0.6808 | 68.08% |
| Estrogen receptor binding | + | 0.6538 | 65.38% |
| Androgen receptor binding | + | 0.7582 | 75.82% |
| Thyroid receptor binding | + | 0.5874 | 58.74% |
| Glucocorticoid receptor binding | + | 0.5633 | 56.33% |
| Aromatase binding | - | 0.6342 | 63.42% |
| PPAR gamma | + | 0.6679 | 66.79% |
| Honey bee toxicity | - | 0.8849 | 88.49% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.8304 | 83.04% |
| Fish aquatic toxicity | + | 0.8670 | 86.70% |
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 | 97.96% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.80% | 91.11% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 94.55% | 96.77% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.93% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.39% | 98.95% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 92.88% | 96.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.59% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.35% | 86.33% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 91.17% | 94.80% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.09% | 95.56% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 90.15% | 90.20% |
| CHEMBL2535 | P11166 | Glucose transporter | 88.74% | 98.75% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.47% | 85.14% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.30% | 92.62% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.82% | 95.89% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.70% | 90.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.42% | 95.50% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 81.07% | 89.62% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.94% | 89.50% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 80.36% | 99.15% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.11% | 89.00% |
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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| PubChem | 71577013 |
| LOTUS | LTS0062282 |
| wikiData | Q105174737 |