Hericenone K
| Internal ID | d0fc218d-0c6b-4ac7-a4ec-3ef3f35a1be8 |
| Taxonomy | Organoheterocyclic compounds > Isocoumarans > Isobenzofuranones > Phthalides |
| IUPAC Name | 2-(4-hydroxy-4-methyl-2-oxopentyl)-5-methoxy-2-methyl-4,7-dihydro-3H-furo[3,4-h]chromen-9-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H24O6/c1-18(2,22)8-12(20)9-19(3)6-5-13-14(23-4)7-11-10-24-17(21)15(11)16(13)25-19/h7,22H,5-6,8-10H2,1-4H3 |
| InChI Key | QOILROHHBYIULD-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C19H24O6 |
| Molecular Weight | 348.40 g/mol |
| Exact Mass | 348.15728848 g/mol |
| Topological Polar Surface Area (TPSA) | 82.10 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | 2.57 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9748 | 97.48% |
| Caco-2 | + | 0.8600 | 86.00% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.8533 | 85.33% |
| OATP2B1 inhibitior | - | 0.8576 | 85.76% |
| OATP1B1 inhibitior | + | 0.9181 | 91.81% |
| OATP1B3 inhibitior | + | 0.8921 | 89.21% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.7371 | 73.71% |
| P-glycoprotein inhibitior | - | 0.7339 | 73.39% |
| P-glycoprotein substrate | - | 0.6244 | 62.44% |
| CYP3A4 substrate | + | 0.6660 | 66.60% |
| CYP2C9 substrate | - | 0.5886 | 58.86% |
| CYP2D6 substrate | - | 0.8393 | 83.93% |
| CYP3A4 inhibition | - | 0.6825 | 68.25% |
| CYP2C9 inhibition | - | 0.6213 | 62.13% |
| CYP2C19 inhibition | - | 0.7223 | 72.23% |
| CYP2D6 inhibition | - | 0.8729 | 87.29% |
| CYP1A2 inhibition | - | 0.7523 | 75.23% |
| CYP2C8 inhibition | + | 0.4849 | 48.49% |
| CYP inhibitory promiscuity | - | 0.8780 | 87.80% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.6248 | 62.48% |
| Eye corrosion | - | 0.9903 | 99.03% |
| Eye irritation | - | 0.5497 | 54.97% |
| Skin irritation | - | 0.8123 | 81.23% |
| Skin corrosion | - | 0.9529 | 95.29% |
| Ames mutagenesis | - | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4102 | 41.02% |
| Micronuclear | - | 0.7800 | 78.00% |
| Hepatotoxicity | + | 0.6327 | 63.27% |
| skin sensitisation | - | 0.8949 | 89.49% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | + | 0.4565 | 45.65% |
| Acute Oral Toxicity (c) | I | 0.3253 | 32.53% |
| Estrogen receptor binding | + | 0.7826 | 78.26% |
| Androgen receptor binding | + | 0.5640 | 56.40% |
| Thyroid receptor binding | + | 0.6046 | 60.46% |
| Glucocorticoid receptor binding | + | 0.7083 | 70.83% |
| Aromatase binding | + | 0.6284 | 62.84% |
| PPAR gamma | + | 0.5848 | 58.48% |
| Honey bee toxicity | - | 0.8587 | 85.87% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5149 | 51.49% |
| Fish aquatic toxicity | + | 0.9731 | 97.31% |
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 | 98.93% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.14% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.72% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.15% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.04% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.07% | 94.45% |
| CHEMBL2002 | P12268 | Inosine-5'-monophosphate dehydrogenase 2 | 89.60% | 98.21% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 89.52% | 91.07% |
| CHEMBL2535 | P11166 | Glucose transporter | 89.19% | 98.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.03% | 89.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.99% | 97.25% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.76% | 92.62% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.06% | 98.95% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 86.28% | 89.50% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.01% | 94.00% |
| CHEMBL5555 | O00767 | Acyl-CoA desaturase | 85.02% | 97.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.77% | 97.14% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.03% | 90.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.43% | 99.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.76% | 95.89% |
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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| PubChem | 139588491 |
| LOTUS | LTS0035283 |
| wikiData | Q104196023 |