Decarboxydihydrocitrinone
| Internal ID | a027e58c-871b-4273-b447-18ee7d0d8613 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Hydroxybenzoic acid derivatives |
| IUPAC Name | (3R,4S)-6,8-dihydroxy-3,4,5-trimethyl-3,4-dihydroisochromen-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H14O4/c1-5-7(3)16-12(15)11-9(14)4-8(13)6(2)10(5)11/h4-5,7,13-14H,1-3H3/t5-,7-/m1/s1 |
| InChI Key | PPEPKULENIXILK-IYSWYEEDSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C12H14O4 |
| Molecular Weight | 222.24 g/mol |
| Exact Mass | 222.08920892 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 2.07 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| Decarboxydihydrocitrinone |
| CHEMBL3609765 |
| 908608-58-2 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9365 | 93.65% |
| Caco-2 | - | 0.6227 | 62.27% |
| Blood Brain Barrier | - | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.6596 | 65.96% |
| OATP2B1 inhibitior | - | 0.8599 | 85.99% |
| OATP1B1 inhibitior | + | 0.8477 | 84.77% |
| OATP1B3 inhibitior | + | 0.8777 | 87.77% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9788 | 97.88% |
| P-glycoprotein inhibitior | - | 0.9079 | 90.79% |
| P-glycoprotein substrate | - | 0.9209 | 92.09% |
| CYP3A4 substrate | - | 0.5560 | 55.60% |
| CYP2C9 substrate | + | 0.6318 | 63.18% |
| CYP2D6 substrate | - | 0.8682 | 86.82% |
| CYP3A4 inhibition | - | 0.7017 | 70.17% |
| CYP2C9 inhibition | - | 0.8338 | 83.38% |
| CYP2C19 inhibition | - | 0.9204 | 92.04% |
| CYP2D6 inhibition | - | 0.9476 | 94.76% |
| CYP1A2 inhibition | + | 0.7625 | 76.25% |
| CYP2C8 inhibition | - | 0.8543 | 85.43% |
| CYP inhibitory promiscuity | - | 0.6217 | 62.17% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6217 | 62.17% |
| Eye corrosion | - | 0.9718 | 97.18% |
| Eye irritation | + | 0.7034 | 70.34% |
| Skin irritation | + | 0.4913 | 49.13% |
| Skin corrosion | - | 0.9550 | 95.50% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6702 | 67.02% |
| Micronuclear | + | 0.8400 | 84.00% |
| Hepatotoxicity | + | 0.6174 | 61.74% |
| skin sensitisation | - | 0.8302 | 83.02% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.7142 | 71.42% |
| Acute Oral Toxicity (c) | III | 0.5101 | 51.01% |
| Estrogen receptor binding | + | 0.6143 | 61.43% |
| Androgen receptor binding | + | 0.6467 | 64.67% |
| Thyroid receptor binding | - | 0.5427 | 54.27% |
| Glucocorticoid receptor binding | - | 0.5549 | 55.49% |
| Aromatase binding | - | 0.7255 | 72.55% |
| PPAR gamma | - | 0.6566 | 65.66% |
| Honey bee toxicity | - | 0.9705 | 97.05% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9114 | 91.14% |
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 |
|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A | 97.40% | 91.49% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.43% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.05% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.09% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.79% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.51% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.18% | 94.73% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.19% | 99.23% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.43% | 90.71% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 80.39% | 93.40% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 80.25% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 101786840 |
| LOTUS | LTS0112425 |
| wikiData | Q77376618 |