Hispidulactone B
| Internal ID | 5e614112-f9b9-4d96-a574-81cac05bf1e6 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Hydroxybenzoic acid derivatives |
| IUPAC Name | (3R,4S)-4,10,12-trihydroxy-3-methyl-3,4,5,6,7,8-hexahydro-2-benzoxecin-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H18O5/c1-8-11(16)5-3-2-4-9-6-10(15)7-12(17)13(9)14(18)19-8/h6-8,11,15-17H,2-5H2,1H3/t8-,11+/m1/s1 |
| InChI Key | WKFFXXWAWNQFDJ-KCJUWKMLSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C14H18O5 |
| Molecular Weight | 266.29 g/mol |
| Exact Mass | 266.11542367 g/mol |
| Topological Polar Surface Area (TPSA) | 87.00 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 1.73 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9321 | 93.21% |
| Caco-2 | + | 0.7230 | 72.30% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.6469 | 64.69% |
| OATP2B1 inhibitior | - | 0.8563 | 85.63% |
| OATP1B1 inhibitior | + | 0.9062 | 90.62% |
| OATP1B3 inhibitior | + | 0.8988 | 89.88% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 0.9571 | 95.71% |
| BSEP inhibitior | - | 0.9572 | 95.72% |
| P-glycoprotein inhibitior | - | 0.9409 | 94.09% |
| P-glycoprotein substrate | - | 0.9073 | 90.73% |
| CYP3A4 substrate | + | 0.5375 | 53.75% |
| CYP2C9 substrate | - | 0.5565 | 55.65% |
| CYP2D6 substrate | - | 0.8260 | 82.60% |
| CYP3A4 inhibition | - | 0.7320 | 73.20% |
| CYP2C9 inhibition | - | 0.8932 | 89.32% |
| CYP2C19 inhibition | - | 0.7997 | 79.97% |
| CYP2D6 inhibition | - | 0.9368 | 93.68% |
| CYP1A2 inhibition | - | 0.5401 | 54.01% |
| CYP2C8 inhibition | - | 0.7867 | 78.67% |
| CYP inhibitory promiscuity | - | 0.9432 | 94.32% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6394 | 63.94% |
| Eye corrosion | - | 0.9810 | 98.10% |
| Eye irritation | - | 0.6770 | 67.70% |
| Skin irritation | + | 0.5175 | 51.75% |
| Skin corrosion | - | 0.8491 | 84.91% |
| Ames mutagenesis | - | 0.8800 | 88.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6413 | 64.13% |
| Micronuclear | - | 0.7500 | 75.00% |
| Hepatotoxicity | + | 0.7302 | 73.02% |
| skin sensitisation | - | 0.7172 | 71.72% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.8586 | 85.86% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.6936 | 69.36% |
| Acute Oral Toxicity (c) | III | 0.5396 | 53.96% |
| Estrogen receptor binding | + | 0.8551 | 85.51% |
| Androgen receptor binding | + | 0.6889 | 68.89% |
| Thyroid receptor binding | - | 0.6708 | 67.08% |
| Glucocorticoid receptor binding | + | 0.7190 | 71.90% |
| Aromatase binding | - | 0.6061 | 60.61% |
| PPAR gamma | + | 0.5822 | 58.22% |
| Honey bee toxicity | - | 0.9393 | 93.93% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | + | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.8748 | 87.48% |
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 | 97.73% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.07% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 95.43% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.83% | 95.56% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 92.85% | 96.12% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.81% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.29% | 86.33% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 86.64% | 93.40% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.47% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.12% | 95.89% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.94% | 92.94% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.03% | 96.09% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 82.90% | 96.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.73% | 90.71% |
| CHEMBL5311 | P37023 | Serine/threonine-protein kinase receptor R3 | 82.15% | 82.67% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 81.85% | 95.62% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 81.15% | 93.99% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.87% | 100.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 80.59% | 95.93% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 80.58% | 96.00% |
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 | 146684217 |
| LOTUS | LTS0060297 |
| wikiData | Q105307289 |