Arthrinin D
| Internal ID | 73a42339-dd0d-4cea-85a5-ed0c3a1630d1 |
| Taxonomy | Benzenoids > Phenanthrenes and derivatives |
| IUPAC Name | methyl (1R,8S,9S,10S,11R,14R)-6-ethenyl-3,8,9-trihydroxy-5,11-dimethyltetracyclo[8.5.0.01,14.02,7]pentadeca-2,4,6-triene-11-carboxylate |
| SMILES (Canonical) | CC1=CC(=C2C(=C1C=C)C(C(C3C24CC4CCC3(C)C(=O)OC)O)O)O |
| SMILES (Isomeric) | CC1=CC(=C2C(=C1C=C)[C@@H]([C@H]([C@H]3[C@]24C[C@H]4CC[C@@]3(C)C(=O)OC)O)O)O |
| InChI | InChI=1S/C21H26O5/c1-5-12-10(2)8-13(22)15-14(12)16(23)17(24)18-20(3,19(25)26-4)7-6-11-9-21(11,15)18/h5,8,11,16-18,22-24H,1,6-7,9H2,2-4H3/t11-,16+,17-,18-,20-,21+/m1/s1 |
| InChI Key | MQEUTRGOTKQOBL-IKPCXWSHSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C21H26O5 |
| Molecular Weight | 358.40 g/mol |
| Exact Mass | 358.17802393 g/mol |
| Topological Polar Surface Area (TPSA) | 87.00 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 2.60 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| CHEMBL1814149 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9726 | 97.26% |
| Caco-2 | + | 0.6022 | 60.22% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.7571 | 75.71% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9190 | 91.90% |
| OATP1B3 inhibitior | + | 0.9034 | 90.34% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.8146 | 81.46% |
| P-glycoprotein inhibitior | - | 0.7676 | 76.76% |
| P-glycoprotein substrate | - | 0.5866 | 58.66% |
| CYP3A4 substrate | + | 0.6598 | 65.98% |
| CYP2C9 substrate | - | 0.6120 | 61.20% |
| CYP2D6 substrate | - | 0.7828 | 78.28% |
| CYP3A4 inhibition | - | 0.5999 | 59.99% |
| CYP2C9 inhibition | - | 0.7457 | 74.57% |
| CYP2C19 inhibition | - | 0.5603 | 56.03% |
| CYP2D6 inhibition | - | 0.9064 | 90.64% |
| CYP1A2 inhibition | + | 0.6420 | 64.20% |
| CYP2C8 inhibition | + | 0.5256 | 52.56% |
| CYP inhibitory promiscuity | - | 0.8999 | 89.99% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.8863 | 88.63% |
| Carcinogenicity (trinary) | Non-required | 0.6222 | 62.22% |
| Eye corrosion | - | 0.9891 | 98.91% |
| Eye irritation | - | 0.9649 | 96.49% |
| Skin irritation | - | 0.6352 | 63.52% |
| Skin corrosion | - | 0.9382 | 93.82% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4001 | 40.01% |
| Micronuclear | - | 0.7800 | 78.00% |
| Hepatotoxicity | - | 0.6375 | 63.75% |
| skin sensitisation | - | 0.8270 | 82.70% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.8836 | 88.36% |
| Acute Oral Toxicity (c) | III | 0.5278 | 52.78% |
| Estrogen receptor binding | + | 0.6818 | 68.18% |
| Androgen receptor binding | + | 0.6387 | 63.87% |
| Thyroid receptor binding | + | 0.6130 | 61.30% |
| Glucocorticoid receptor binding | + | 0.7455 | 74.55% |
| Aromatase binding | + | 0.6364 | 63.64% |
| PPAR gamma | + | 0.5457 | 54.57% |
| Honey bee toxicity | - | 0.8157 | 81.57% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.74% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 96.62% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.51% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.27% | 95.56% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 94.12% | 93.03% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.16% | 98.95% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 89.56% | 91.03% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 88.82% | 91.07% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.36% | 91.19% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.42% | 94.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.92% | 94.45% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 86.08% | 91.24% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.96% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.31% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.09% | 95.89% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.52% | 92.94% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 83.46% | 96.38% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.17% | 94.33% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.91% | 97.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 56661645 |
| LOTUS | LTS0219296 |
| wikiData | Q105169948 |