Dechloromycorrhizin, (1'Z)-
| Internal ID | f2a8e79b-e8cc-4b17-85c7-2a2235416659 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones |
| IUPAC Name | (1aR,3aS,7aS)-3a-hydroxy-2,2-dimethyl-5-[(Z)-prop-1-enyl]-1,1a-dihydrocyclopropa[c][1]benzofuran-4,7-dione |
| SMILES (Canonical) | CC=CC1=CC(=O)C23CC2C(OC3(C1=O)O)(C)C |
| SMILES (Isomeric) | C/C=C\C1=CC(=O)[C@]23C[C@H]2C(O[C@@]3(C1=O)O)(C)C |
| InChI | InChI=1S/C14H16O4/c1-4-5-8-6-10(15)13-7-9(13)12(2,3)18-14(13,17)11(8)16/h4-6,9,17H,7H2,1-3H3/b5-4-/t9-,13-,14+/m0/s1 |
| InChI Key | PIKQVDHHJWKTME-MWXCKUNPSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C14H16O4 |
| Molecular Weight | 248.27 g/mol |
| Exact Mass | 248.10485899 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 0.60 |
| Atomic LogP (AlogP) | 1.14 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| Dechloromycorrhizin, (1'Z)- |
| (1'Z)-dechloromycorrhizin |
| P2F6J0P8G8 |
| 161815-17-4 |
| UNII-P2F6J0P8G8 |
| CCRIS 7939 |
| DECHLOROMYCORRHIZIN A |
| orb3024549 |
| CHEBI:200345 |
| HY-N14784 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9841 | 98.41% |
| Caco-2 | + | 0.5689 | 56.89% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7394 | 73.94% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8916 | 89.16% |
| OATP1B3 inhibitior | + | 0.9154 | 91.54% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.9049 | 90.49% |
| P-glycoprotein inhibitior | - | 0.9457 | 94.57% |
| P-glycoprotein substrate | - | 0.8416 | 84.16% |
| CYP3A4 substrate | + | 0.5418 | 54.18% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8743 | 87.43% |
| CYP3A4 inhibition | - | 0.8097 | 80.97% |
| CYP2C9 inhibition | - | 0.7901 | 79.01% |
| CYP2C19 inhibition | - | 0.7694 | 76.94% |
| CYP2D6 inhibition | - | 0.9194 | 91.94% |
| CYP1A2 inhibition | - | 0.7483 | 74.83% |
| CYP2C8 inhibition | - | 0.8467 | 84.67% |
| CYP inhibitory promiscuity | - | 0.7347 | 73.47% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.4819 | 48.19% |
| Eye corrosion | - | 0.9812 | 98.12% |
| Eye irritation | - | 0.6374 | 63.74% |
| Skin irritation | - | 0.5593 | 55.93% |
| Skin corrosion | - | 0.8817 | 88.17% |
| Ames mutagenesis | + | 0.8600 | 86.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7692 | 76.92% |
| Micronuclear | - | 0.5900 | 59.00% |
| Hepatotoxicity | - | 0.6301 | 63.01% |
| skin sensitisation | - | 0.6924 | 69.24% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | + | 0.6463 | 64.63% |
| Acute Oral Toxicity (c) | III | 0.4089 | 40.89% |
| Estrogen receptor binding | + | 0.7921 | 79.21% |
| Androgen receptor binding | + | 0.6529 | 65.29% |
| Thyroid receptor binding | - | 0.5359 | 53.59% |
| Glucocorticoid receptor binding | - | 0.7708 | 77.08% |
| Aromatase binding | - | 0.6251 | 62.51% |
| PPAR gamma | + | 0.7669 | 76.69% |
| Honey bee toxicity | - | 0.9007 | 90.07% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9747 | 97.47% |
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 | 96.67% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.39% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.33% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.81% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.32% | 89.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.25% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.31% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.79% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.51% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.22% | 86.33% |
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 | 10243723 |
| LOTUS | LTS0160421 |
| wikiData | Q27286043 |