Cangumycin F
| Internal ID | 02795f1d-6083-4596-b177-27f467a7530d |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzophenones |
| IUPAC Name | (3S)-6,7-dihydroxy-8-[3-hydroxy-2-(hydroxymethyl)benzoyl]-3-methyl-3,4-dihydro-2H-naphthalen-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H18O6/c1-9-5-10-7-15(23)19(25)17(16(10)14(22)6-9)18(24)11-3-2-4-13(21)12(11)8-20/h2-4,7,9,20-21,23,25H,5-6,8H2,1H3/t9-/m0/s1 |
| InChI Key | SZJSZKIAVZJNAR-VIFPVBQESA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C19H18O6 |
| Molecular Weight | 342.30 g/mol |
| Exact Mass | 342.11033829 g/mol |
| Topological Polar Surface Area (TPSA) | 115.00 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 2.29 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 3 |
| RefChem:123214 |
| CHEBI:212379 |
| (3S)-6,7-dihydroxy-8-[3-hydroxy-2-(hydroxymethyl)benzoyl]-3-methyl-3,4-dihydro-2H-naphthalen-1-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9018 | 90.18% |
| Caco-2 | - | 0.6848 | 68.48% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7006 | 70.06% |
| OATP2B1 inhibitior | - | 0.5649 | 56.49% |
| OATP1B1 inhibitior | + | 0.8447 | 84.47% |
| OATP1B3 inhibitior | + | 0.9567 | 95.67% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.5744 | 57.44% |
| P-glycoprotein inhibitior | - | 0.8350 | 83.50% |
| P-glycoprotein substrate | - | 0.5614 | 56.14% |
| CYP3A4 substrate | + | 0.5133 | 51.33% |
| CYP2C9 substrate | - | 0.6021 | 60.21% |
| CYP2D6 substrate | - | 0.8292 | 82.92% |
| CYP3A4 inhibition | - | 0.8070 | 80.70% |
| CYP2C9 inhibition | - | 0.8433 | 84.33% |
| CYP2C19 inhibition | - | 0.8767 | 87.67% |
| CYP2D6 inhibition | - | 0.9022 | 90.22% |
| CYP1A2 inhibition | + | 0.7302 | 73.02% |
| CYP2C8 inhibition | - | 0.6372 | 63.72% |
| CYP inhibitory promiscuity | - | 0.9047 | 90.47% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8964 | 89.64% |
| Carcinogenicity (trinary) | Non-required | 0.6809 | 68.09% |
| Eye corrosion | - | 0.9944 | 99.44% |
| Eye irritation | - | 0.6075 | 60.75% |
| Skin irritation | - | 0.7635 | 76.35% |
| Skin corrosion | - | 0.9384 | 93.84% |
| Ames mutagenesis | - | 0.5000 | 50.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6483 | 64.83% |
| Micronuclear | - | 0.6300 | 63.00% |
| Hepatotoxicity | - | 0.5217 | 52.17% |
| skin sensitisation | - | 0.7872 | 78.72% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.7500 | 75.00% |
| Acute Oral Toxicity (c) | III | 0.5848 | 58.48% |
| Estrogen receptor binding | - | 0.5403 | 54.03% |
| Androgen receptor binding | + | 0.6469 | 64.69% |
| Thyroid receptor binding | - | 0.7209 | 72.09% |
| Glucocorticoid receptor binding | + | 0.6733 | 67.33% |
| Aromatase binding | - | 0.6310 | 63.10% |
| PPAR gamma | + | 0.8094 | 80.94% |
| Honey bee toxicity | - | 0.9506 | 95.06% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9822 | 98.22% |
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 | 98.73% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.18% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.21% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.05% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.22% | 86.33% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 86.26% | 99.15% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.19% | 97.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.12% | 94.73% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 81.20% | 95.62% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.41% | 94.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.07% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 146683612 |
| LOTUS | LTS0036759 |
| wikiData | Q105264173 |