Corymbiferan lactone C
| Internal ID | 6fa42e8e-b2b3-4abe-85d6-ec41fb15cbcd |
| Taxonomy | Benzenoids > Naphthalenes > Naphthols and derivatives |
| IUPAC Name | 8-hydroxy-10-(hydroxymethyl)-6,12-dimethoxy-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H14O6/c1-19-10-4-9(17)12-7(5-16)3-11(20-2)14-13(12)8(10)6-21-15(14)18/h3-4,16-17H,5-6H2,1-2H3 |
| InChI Key | RUQPBUQTTIDDJQ-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H14O6 |
| Molecular Weight | 290.27 g/mol |
| Exact Mass | 290.07903816 g/mol |
| Topological Polar Surface Area (TPSA) | 85.20 Ų |
| XlogP | 1.30 |
| Atomic LogP (AlogP) | 1.73 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8420 | 84.20% |
| Caco-2 | + | 0.7472 | 74.72% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7270 | 72.70% |
| OATP2B1 inhibitior | - | 0.8567 | 85.67% |
| OATP1B1 inhibitior | + | 0.9274 | 92.74% |
| OATP1B3 inhibitior | + | 0.9519 | 95.19% |
| MATE1 inhibitior | - | 0.7000 | 70.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.7493 | 74.93% |
| P-glycoprotein inhibitior | - | 0.8453 | 84.53% |
| P-glycoprotein substrate | - | 0.8632 | 86.32% |
| CYP3A4 substrate | + | 0.5324 | 53.24% |
| CYP2C9 substrate | - | 0.8032 | 80.32% |
| CYP2D6 substrate | - | 0.7863 | 78.63% |
| CYP3A4 inhibition | - | 0.7720 | 77.20% |
| CYP2C9 inhibition | + | 0.5751 | 57.51% |
| CYP2C19 inhibition | + | 0.5467 | 54.67% |
| CYP2D6 inhibition | - | 0.7919 | 79.19% |
| CYP1A2 inhibition | + | 0.5702 | 57.02% |
| CYP2C8 inhibition | - | 0.7631 | 76.31% |
| CYP inhibitory promiscuity | + | 0.7110 | 71.10% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9213 | 92.13% |
| Carcinogenicity (trinary) | Non-required | 0.6880 | 68.80% |
| Eye corrosion | - | 0.9769 | 97.69% |
| Eye irritation | + | 0.7011 | 70.11% |
| Skin irritation | - | 0.8293 | 82.93% |
| Skin corrosion | - | 0.9746 | 97.46% |
| Ames mutagenesis | + | 0.7436 | 74.36% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7294 | 72.94% |
| Micronuclear | + | 0.6400 | 64.00% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | - | 0.9077 | 90.77% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | + | 0.6381 | 63.81% |
| Acute Oral Toxicity (c) | III | 0.5407 | 54.07% |
| Estrogen receptor binding | + | 0.8501 | 85.01% |
| Androgen receptor binding | - | 0.5214 | 52.14% |
| Thyroid receptor binding | - | 0.6300 | 63.00% |
| Glucocorticoid receptor binding | + | 0.7599 | 75.99% |
| Aromatase binding | - | 0.5050 | 50.50% |
| PPAR gamma | + | 0.6812 | 68.12% |
| Honey bee toxicity | - | 0.9063 | 90.63% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5649 | 56.49% |
| Fish aquatic toxicity | + | 0.7969 | 79.69% |
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 | 98.74% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.02% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.43% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.59% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.55% | 94.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.83% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.34% | 98.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 91.51% | 90.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 90.51% | 98.75% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.10% | 99.17% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 88.54% | 92.62% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.65% | 89.00% |
| CHEMBL2002 | P12268 | Inosine-5'-monophosphate dehydrogenase 2 | 86.07% | 98.21% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 85.61% | 93.99% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.99% | 95.89% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.71% | 85.14% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.41% | 94.73% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.21% | 95.50% |
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 | 11437736 |
| LOTUS | LTS0111957 |
| wikiData | Q77378306 |