Arthrinin A
| Internal ID | c3b9aa59-f97d-429d-9cf6-a18dbc0c08cb |
| Taxonomy | Benzenoids > Phenanthrenes and derivatives |
| IUPAC Name | (1R,8S,9S,12R,15R,17S)-6-ethenyl-3,8-dihydroxy-5,12-dimethyl-10-oxapentacyclo[7.7.1.01,15.02,7.012,17]heptadeca-2,4,6-trien-11-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H22O4/c1-4-11-9(2)7-12(21)14-13(11)15(22)16-17-19(3,18(23)24-16)6-5-10-8-20(10,14)17/h4,7,10,15-17,21-22H,1,5-6,8H2,2-3H3/t10-,15+,16-,17-,19-,20+/m1/s1 |
| InChI Key | BPOZHKIQPZGPLK-RVBQMODWSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H22O4 |
| Molecular Weight | 326.40 g/mol |
| Exact Mass | 326.15180918 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 3.30 |
| Atomic LogP (AlogP) | 2.99 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| CHEMBL1814146 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9824 | 98.24% |
| Caco-2 | + | 0.5000 | 50.00% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.6929 | 69.29% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8936 | 89.36% |
| OATP1B3 inhibitior | + | 0.9148 | 91.48% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | - | 0.7566 | 75.66% |
| P-glycoprotein inhibitior | - | 0.8403 | 84.03% |
| P-glycoprotein substrate | - | 0.7061 | 70.61% |
| CYP3A4 substrate | + | 0.6177 | 61.77% |
| CYP2C9 substrate | - | 0.7991 | 79.91% |
| CYP2D6 substrate | - | 0.7607 | 76.07% |
| CYP3A4 inhibition | + | 0.5222 | 52.22% |
| CYP2C9 inhibition | - | 0.7363 | 73.63% |
| CYP2C19 inhibition | - | 0.5442 | 54.42% |
| CYP2D6 inhibition | - | 0.8600 | 86.00% |
| CYP1A2 inhibition | + | 0.7106 | 71.06% |
| CYP2C8 inhibition | - | 0.5723 | 57.23% |
| CYP inhibitory promiscuity | - | 0.6295 | 62.95% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.5005 | 50.05% |
| Eye corrosion | - | 0.9896 | 98.96% |
| Eye irritation | - | 0.9540 | 95.40% |
| Skin irritation | - | 0.5950 | 59.50% |
| Skin corrosion | - | 0.8989 | 89.89% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7243 | 72.43% |
| Micronuclear | - | 0.7300 | 73.00% |
| Hepatotoxicity | - | 0.5573 | 55.73% |
| skin sensitisation | - | 0.8093 | 80.93% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.6999 | 69.99% |
| Acute Oral Toxicity (c) | III | 0.4791 | 47.91% |
| Estrogen receptor binding | + | 0.6723 | 67.23% |
| Androgen receptor binding | + | 0.6471 | 64.71% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.6736 | 67.36% |
| Aromatase binding | - | 0.5528 | 55.28% |
| PPAR gamma | + | 0.5976 | 59.76% |
| Honey bee toxicity | - | 0.8430 | 84.30% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.96% | 95.56% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 95.06% | 93.40% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 92.80% | 94.75% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.68% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.49% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.02% | 100.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 90.97% | 93.03% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.45% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.32% | 94.45% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 87.22% | 96.38% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 87.14% | 96.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.75% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.72% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.77% | 86.33% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 85.67% | 95.38% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.48% | 92.94% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.82% | 97.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.75% | 95.89% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 81.98% | 90.24% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 80.16% | 94.80% |
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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| PubChem | 56665057 |
| LOTUS | LTS0139360 |
| wikiData | Q75069379 |