Corymbiferan lactone B
| Internal ID | b9c52763-8054-4783-989b-66880e881e36 |
| Taxonomy | Benzenoids > Naphthalenes > Naphthols and derivatives |
| IUPAC Name | (6,10-dihydroxy-12-methoxy-4-oxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-8-yl)methyl formate |
| SMILES (Canonical) | COC1=C2COC(=O)C3=C(C=C(C(=C23)C(=C1)O)COC=O)O |
| SMILES (Isomeric) | COC1=C2COC(=O)C3=C(C=C(C(=C23)C(=C1)O)COC=O)O |
| InChI | InChI=1S/C15H12O7/c1-20-11-3-10(18)12-7(4-21-6-16)2-9(17)14-13(12)8(11)5-22-15(14)19/h2-3,6,17-18H,4-5H2,1H3 |
| InChI Key | ADRRMNWUFRIUFY-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C15H12O7 |
| Molecular Weight | 304.25 g/mol |
| Exact Mass | 304.05830272 g/mol |
| Topological Polar Surface Area (TPSA) | 102.00 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 1.60 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8188 | 81.88% |
| Caco-2 | + | 0.6056 | 60.56% |
| Blood Brain Barrier | - | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.8115 | 81.15% |
| OATP2B1 inhibitior | - | 0.7193 | 71.93% |
| OATP1B1 inhibitior | + | 0.9145 | 91.45% |
| OATP1B3 inhibitior | + | 0.9670 | 96.70% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.7495 | 74.95% |
| P-glycoprotein inhibitior | - | 0.8682 | 86.82% |
| P-glycoprotein substrate | - | 0.7917 | 79.17% |
| CYP3A4 substrate | + | 0.5535 | 55.35% |
| CYP2C9 substrate | - | 0.5875 | 58.75% |
| CYP2D6 substrate | - | 0.8425 | 84.25% |
| CYP3A4 inhibition | - | 0.8769 | 87.69% |
| CYP2C9 inhibition | + | 0.8067 | 80.67% |
| CYP2C19 inhibition | + | 0.5607 | 56.07% |
| CYP2D6 inhibition | - | 0.8513 | 85.13% |
| CYP1A2 inhibition | + | 0.5282 | 52.82% |
| CYP2C8 inhibition | - | 0.5740 | 57.40% |
| CYP inhibitory promiscuity | + | 0.5580 | 55.80% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9213 | 92.13% |
| Carcinogenicity (trinary) | Non-required | 0.5965 | 59.65% |
| Eye corrosion | - | 0.9733 | 97.33% |
| Eye irritation | + | 0.6093 | 60.93% |
| Skin irritation | - | 0.8312 | 83.12% |
| Skin corrosion | - | 0.9656 | 96.56% |
| Ames mutagenesis | + | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7056 | 70.56% |
| Micronuclear | + | 0.6700 | 67.00% |
| Hepatotoxicity | + | 0.6125 | 61.25% |
| skin sensitisation | - | 0.9300 | 93.00% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | + | 0.7254 | 72.54% |
| Acute Oral Toxicity (c) | III | 0.5423 | 54.23% |
| Estrogen receptor binding | + | 0.8235 | 82.35% |
| Androgen receptor binding | + | 0.5873 | 58.73% |
| Thyroid receptor binding | - | 0.6400 | 64.00% |
| Glucocorticoid receptor binding | + | 0.7418 | 74.18% |
| Aromatase binding | - | 0.5165 | 51.65% |
| PPAR gamma | + | 0.7034 | 70.34% |
| Honey bee toxicity | - | 0.8101 | 81.01% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.8978 | 89.78% |
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 | 98.73% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.28% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.19% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.00% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 94.95% | 90.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.15% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.77% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.73% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.63% | 85.14% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.81% | 94.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 90.71% | 98.75% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.96% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.27% | 89.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.46% | 92.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.12% | 95.89% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.32% | 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 | 11312742 |
| LOTUS | LTS0052408 |
| wikiData | Q75063115 |