(S)-1-(3,5-dihydroxy-4-methylphenyl)-4-hydroxypentan-2-one
| Internal ID | cb71dbc8-7355-457f-999b-27f1e4086e31 |
| Taxonomy | Benzenoids > Phenols > Benzenediols > Resorcinols |
| IUPAC Name | (4S)-1-(3,5-dihydroxy-4-methylphenyl)-4-hydroxypentan-2-one |
| SMILES (Canonical) | CC1=C(C=C(C=C1O)CC(=O)CC(C)O)O |
| SMILES (Isomeric) | CC1=C(C=C(C=C1O)CC(=O)C[C@H](C)O)O |
| InChI | InChI=1S/C12H16O4/c1-7(13)3-10(14)4-9-5-11(15)8(2)12(16)6-9/h5-7,13,15-16H,3-4H2,1-2H3/t7-/m0/s1 |
| InChI Key | VZBMMUMNZQSXEV-ZETCQYMHSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C12H16O4 |
| Molecular Weight | 224.25 g/mol |
| Exact Mass | 224.10485899 g/mol |
| Topological Polar Surface Area (TPSA) | 77.80 Ų |
| XlogP | 0.90 |
| Atomic LogP (AlogP) | 1.29 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| RefChem:70380 |
| CHEBI:210507 |
| (4S)-1-(3,5-dihydroxy-4-methylphenyl)-4-hydroxypentan-2-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9538 | 95.38% |
| Caco-2 | + | 0.8499 | 84.99% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.8010 | 80.10% |
| OATP2B1 inhibitior | - | 0.8579 | 85.79% |
| OATP1B1 inhibitior | + | 0.8973 | 89.73% |
| OATP1B3 inhibitior | + | 0.9690 | 96.90% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.8757 | 87.57% |
| P-glycoprotein inhibitior | - | 0.9528 | 95.28% |
| P-glycoprotein substrate | - | 0.9401 | 94.01% |
| CYP3A4 substrate | - | 0.6350 | 63.50% |
| CYP2C9 substrate | - | 0.7907 | 79.07% |
| CYP2D6 substrate | - | 0.6672 | 66.72% |
| CYP3A4 inhibition | + | 0.6066 | 60.66% |
| CYP2C9 inhibition | - | 0.6962 | 69.62% |
| CYP2C19 inhibition | - | 0.5722 | 57.22% |
| CYP2D6 inhibition | - | 0.7662 | 76.62% |
| CYP1A2 inhibition | + | 0.5358 | 53.58% |
| CYP2C8 inhibition | - | 0.9583 | 95.83% |
| CYP inhibitory promiscuity | - | 0.6827 | 68.27% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7522 | 75.22% |
| Carcinogenicity (trinary) | Non-required | 0.7551 | 75.51% |
| Eye corrosion | - | 0.9128 | 91.28% |
| Eye irritation | + | 0.8271 | 82.71% |
| Skin irritation | - | 0.5592 | 55.92% |
| Skin corrosion | - | 0.7801 | 78.01% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7615 | 76.15% |
| Micronuclear | - | 0.6064 | 60.64% |
| Hepatotoxicity | + | 0.6000 | 60.00% |
| skin sensitisation | + | 0.7368 | 73.68% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.5889 | 58.89% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.5971 | 59.71% |
| Acute Oral Toxicity (c) | III | 0.7385 | 73.85% |
| Estrogen receptor binding | - | 0.6451 | 64.51% |
| Androgen receptor binding | + | 0.5310 | 53.10% |
| Thyroid receptor binding | - | 0.6061 | 60.61% |
| Glucocorticoid receptor binding | + | 0.6715 | 67.15% |
| Aromatase binding | - | 0.5647 | 56.47% |
| PPAR gamma | - | 0.4872 | 48.72% |
| Honey bee toxicity | - | 0.9746 | 97.46% |
| Biodegradation | - | 0.5000 | 50.00% |
| Crustacea aquatic toxicity | - | 0.7700 | 77.00% |
| Fish aquatic toxicity | + | 0.9014 | 90.14% |
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 | 97.11% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.84% | 96.09% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 90.95% | 96.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.41% | 85.14% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 87.05% | 99.15% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.85% | 90.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.74% | 90.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.67% | 94.73% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 85.62% | 97.21% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.26% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.02% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.56% | 95.56% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 82.50% | 100.00% |
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compound!
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| PubChem | 132600117 |
| LOTUS | LTS0150362 |
| wikiData | Q77519968 |