Corymbiferan lactone D
| Internal ID | 6d96f63e-0d3c-4473-b562-c67cfa58c334 |
| Taxonomy | Benzenoids > Naphthalenes > Naphthols and derivatives |
| IUPAC Name | 8-hydroxy-6,12-dimethoxy-10-methyl-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/C15H14O5/c1-7-4-11(19-3)14-13-8(6-20-15(14)17)10(18-2)5-9(16)12(7)13/h4-5,16H,6H2,1-3H3 |
| InChI Key | GXJKCJXYULSVHS-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H14O5 |
| Molecular Weight | 274.27 g/mol |
| Exact Mass | 274.08412354 g/mol |
| Topological Polar Surface Area (TPSA) | 65.00 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 2.54 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9714 | 97.14% |
| Caco-2 | + | 0.8302 | 83.02% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7178 | 71.78% |
| OATP2B1 inhibitior | - | 0.8580 | 85.80% |
| OATP1B1 inhibitior | + | 0.9639 | 96.39% |
| OATP1B3 inhibitior | + | 0.9508 | 95.08% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.7581 | 75.81% |
| P-glycoprotein inhibitior | - | 0.8854 | 88.54% |
| P-glycoprotein substrate | - | 0.9252 | 92.52% |
| CYP3A4 substrate | + | 0.5089 | 50.89% |
| CYP2C9 substrate | - | 0.8117 | 81.17% |
| CYP2D6 substrate | - | 0.8059 | 80.59% |
| CYP3A4 inhibition | - | 0.7853 | 78.53% |
| CYP2C9 inhibition | - | 0.6436 | 64.36% |
| CYP2C19 inhibition | - | 0.6457 | 64.57% |
| CYP2D6 inhibition | - | 0.9051 | 90.51% |
| CYP1A2 inhibition | + | 0.8641 | 86.41% |
| CYP2C8 inhibition | - | 0.7424 | 74.24% |
| CYP inhibitory promiscuity | - | 0.5978 | 59.78% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9413 | 94.13% |
| Carcinogenicity (trinary) | Non-required | 0.6684 | 66.84% |
| Eye corrosion | - | 0.9681 | 96.81% |
| Eye irritation | + | 0.8332 | 83.32% |
| Skin irritation | - | 0.8064 | 80.64% |
| Skin corrosion | - | 0.9880 | 98.80% |
| Ames mutagenesis | + | 0.5736 | 57.36% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5445 | 54.45% |
| Micronuclear | + | 0.7300 | 73.00% |
| Hepatotoxicity | + | 0.7000 | 70.00% |
| skin sensitisation | - | 0.9280 | 92.80% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | - | 0.6000 | 60.00% |
| Nephrotoxicity | + | 0.6005 | 60.05% |
| Acute Oral Toxicity (c) | II | 0.4619 | 46.19% |
| Estrogen receptor binding | + | 0.7093 | 70.93% |
| Androgen receptor binding | - | 0.5529 | 55.29% |
| Thyroid receptor binding | - | 0.6656 | 66.56% |
| Glucocorticoid receptor binding | - | 0.5751 | 57.51% |
| Aromatase binding | - | 0.5089 | 50.89% |
| PPAR gamma | + | 0.6105 | 61.05% |
| Honey bee toxicity | - | 0.9119 | 91.19% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.8886 | 88.86% |
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 | 96.06% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.66% | 95.56% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 93.81% | 93.40% |
| CHEMBL2002 | P12268 | Inosine-5'-monophosphate dehydrogenase 2 | 93.11% | 98.21% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.80% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.33% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.91% | 94.45% |
| CHEMBL2535 | P11166 | Glucose transporter | 91.49% | 98.75% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.91% | 85.14% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 90.10% | 90.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.77% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.87% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 85.13% | 91.49% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.87% | 94.73% |
| CHEMBL1913 | P09619 | Platelet-derived growth factor receptor beta | 84.31% | 95.70% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.22% | 99.17% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.82% | 96.95% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.28% | 95.50% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 82.71% | 93.65% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.81% | 95.89% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 80.53% | 82.38% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 80.15% | 99.15% |
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 | 11150005 |
| LOTUS | LTS0115100 |
| wikiData | Q77490677 |