Hispidulactone C
| Internal ID | 63d700b3-537b-43fb-9511-7c80a1f37977 |
| Taxonomy | Organoheterocyclic compounds > Oxocins |
| IUPAC Name | (3R,5S)-5,12-dihydroxy-10-methoxy-3-methyl-3,4,5,6,7,8-hexahydro-2-benzoxecin-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H20O5/c1-9-6-11(16)5-3-4-10-7-12(19-2)8-13(17)14(10)15(18)20-9/h7-9,11,16-17H,3-6H2,1-2H3/t9-,11+/m1/s1 |
| InChI Key | PEGGHAQICITZMB-KOLCDFICSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H20O5 |
| Molecular Weight | 280.32 g/mol |
| Exact Mass | 280.13107373 g/mol |
| Topological Polar Surface Area (TPSA) | 76.00 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 2.03 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| (3R,5S)-5,12-dihydroxy-10-methoxy-3-methyl-3,4,5,6,7,8-hexahydro-2-benzoxecin-1-one |
| RefChem:146563 |
| CHEBI:216892 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9760 | 97.60% |
| Caco-2 | + | 0.8326 | 83.26% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.7819 | 78.19% |
| OATP2B1 inhibitior | - | 0.8552 | 85.52% |
| OATP1B1 inhibitior | + | 0.8836 | 88.36% |
| OATP1B3 inhibitior | + | 0.9166 | 91.66% |
| MATE1 inhibitior | - | 0.7400 | 74.00% |
| OCT2 inhibitior | - | 0.9071 | 90.71% |
| BSEP inhibitior | - | 0.7777 | 77.77% |
| P-glycoprotein inhibitior | - | 0.9235 | 92.35% |
| P-glycoprotein substrate | - | 0.9069 | 90.69% |
| CYP3A4 substrate | + | 0.5626 | 56.26% |
| CYP2C9 substrate | - | 0.5565 | 55.65% |
| CYP2D6 substrate | - | 0.8017 | 80.17% |
| CYP3A4 inhibition | - | 0.5819 | 58.19% |
| CYP2C9 inhibition | - | 0.9055 | 90.55% |
| CYP2C19 inhibition | - | 0.7729 | 77.29% |
| CYP2D6 inhibition | - | 0.8851 | 88.51% |
| CYP1A2 inhibition | + | 0.7790 | 77.90% |
| CYP2C8 inhibition | - | 0.7997 | 79.97% |
| CYP inhibitory promiscuity | - | 0.9338 | 93.38% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8511 | 85.11% |
| Carcinogenicity (trinary) | Non-required | 0.6708 | 67.08% |
| Eye corrosion | - | 0.9769 | 97.69% |
| Eye irritation | - | 0.7414 | 74.14% |
| Skin irritation | - | 0.7678 | 76.78% |
| Skin corrosion | - | 0.9465 | 94.65% |
| Ames mutagenesis | - | 0.7070 | 70.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6358 | 63.58% |
| Micronuclear | - | 0.7800 | 78.00% |
| Hepatotoxicity | + | 0.5552 | 55.52% |
| skin sensitisation | - | 0.8415 | 84.15% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | + | 0.6333 | 63.33% |
| Acute Oral Toxicity (c) | III | 0.3988 | 39.88% |
| Estrogen receptor binding | + | 0.6635 | 66.35% |
| Androgen receptor binding | + | 0.6758 | 67.58% |
| Thyroid receptor binding | + | 0.5371 | 53.71% |
| Glucocorticoid receptor binding | + | 0.7459 | 74.59% |
| Aromatase binding | + | 0.5743 | 57.43% |
| PPAR gamma | + | 0.6565 | 65.65% |
| Honey bee toxicity | - | 0.8786 | 87.86% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9067 | 90.67% |
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 | 97.94% | 91.49% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.92% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.47% | 95.56% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 92.94% | 91.07% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.88% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.36% | 99.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.10% | 96.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 90.26% | 92.94% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.12% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.32% | 98.95% |
| CHEMBL5311 | P37023 | Serine/threonine-protein kinase receptor R3 | 88.91% | 82.67% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 88.71% | 95.93% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.54% | 95.89% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 88.32% | 99.15% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 87.99% | 93.99% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.08% | 89.00% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 86.76% | 99.18% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.16% | 94.00% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 85.68% | 80.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.76% | 98.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.64% | 94.45% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.26% | 97.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.40% | 86.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.42% | 91.19% |
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 | 141731782 |
| LOTUS | LTS0189684 |
| wikiData | Q105207096 |