(2R,3R)-3-chloro-6-hydroxymellein
| Internal ID | c9459ddd-ebea-45dc-a844-f8aa7e8003f0 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Hydroxybenzoic acid derivatives |
| IUPAC Name | (3R,4R)-4-chloro-6,8-dihydroxy-3-methyl-3,4-dihydroisochromen-1-one |
| SMILES (Canonical) | CC1C(C2=C(C(=CC(=C2)O)O)C(=O)O1)Cl |
| SMILES (Isomeric) | C[C@@H]1[C@@H](C2=C(C(=CC(=C2)O)O)C(=O)O1)Cl |
| InChI | InChI=1S/C10H9ClO4/c1-4-9(11)6-2-5(12)3-7(13)8(6)10(14)15-4/h2-4,9,12-13H,1H3/t4-,9+/m1/s1 |
| InChI Key | WYUIOVYIGXNMKO-MOFOKWOHSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C10H9ClO4 |
| Molecular Weight | 228.63 g/mol |
| Exact Mass | 228.0189365 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 1.94 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9645 | 96.45% |
| Caco-2 | + | 0.5757 | 57.57% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.4982 | 49.82% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8700 | 87.00% |
| OATP1B3 inhibitior | + | 0.8946 | 89.46% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.9718 | 97.18% |
| P-glycoprotein inhibitior | - | 0.9543 | 95.43% |
| P-glycoprotein substrate | - | 0.9567 | 95.67% |
| CYP3A4 substrate | - | 0.5375 | 53.75% |
| CYP2C9 substrate | - | 0.5744 | 57.44% |
| CYP2D6 substrate | - | 0.8696 | 86.96% |
| CYP3A4 inhibition | + | 0.5000 | 50.00% |
| CYP2C9 inhibition | + | 0.6407 | 64.07% |
| CYP2C19 inhibition | - | 0.8883 | 88.83% |
| CYP2D6 inhibition | - | 0.8817 | 88.17% |
| CYP1A2 inhibition | + | 0.6713 | 67.13% |
| CYP2C8 inhibition | - | 0.7904 | 79.04% |
| CYP inhibitory promiscuity | + | 0.5251 | 52.51% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8280 | 82.80% |
| Carcinogenicity (trinary) | Danger | 0.4516 | 45.16% |
| Eye corrosion | - | 0.9608 | 96.08% |
| Eye irritation | + | 0.8130 | 81.30% |
| Skin irritation | + | 0.5434 | 54.34% |
| Skin corrosion | - | 0.9233 | 92.33% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6995 | 69.95% |
| Micronuclear | + | 0.8048 | 80.48% |
| Hepatotoxicity | + | 0.7763 | 77.63% |
| skin sensitisation | - | 0.7063 | 70.63% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | + | 0.6472 | 64.72% |
| Acute Oral Toxicity (c) | II | 0.3625 | 36.25% |
| Estrogen receptor binding | + | 0.7540 | 75.40% |
| Androgen receptor binding | + | 0.6666 | 66.66% |
| Thyroid receptor binding | - | 0.5070 | 50.70% |
| Glucocorticoid receptor binding | + | 0.6225 | 62.25% |
| Aromatase binding | - | 0.6575 | 65.75% |
| PPAR gamma | - | 0.6038 | 60.38% |
| Honey bee toxicity | - | 0.8393 | 83.93% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | + | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9617 | 96.17% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.60% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.39% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.42% | 98.95% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 90.97% | 96.12% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.12% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.64% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.58% | 89.00% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 86.25% | 93.40% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.37% | 99.15% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 85.06% | 91.49% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 82.13% | 96.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.90% | 90.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10036761 |
| LOTUS | LTS0084248 |
| wikiData | Q105322724 |