Arthrinin C
| Internal ID | 9e3eeb9d-2b1d-4fca-85d8-0f7548e619da |
| Taxonomy | Benzenoids > Phenanthrenes and derivatives |
| IUPAC Name | (1R,8S,9S,12R,15R,17S)-3,8-dihydroxy-5,12-dimethyl-10-oxapentacyclo[7.7.1.01,15.02,7.012,17]heptadeca-2(7),3,5-trien-11-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H20O4/c1-8-5-10-12(11(19)6-8)18-7-9(18)3-4-17(2)15(18)14(13(10)20)22-16(17)21/h5-6,9,13-15,19-20H,3-4,7H2,1-2H3/t9-,13+,14-,15-,17-,18+/m1/s1 |
| InChI Key | VZCXUHPOIGXDPZ-MYCDKFDCSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C18H20O4 |
| Molecular Weight | 300.30 g/mol |
| Exact Mass | 300.13615911 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 2.35 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| CHEMBL1814148 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9789 | 97.89% |
| Caco-2 | - | 0.5453 | 54.53% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.7606 | 76.06% |
| OATP2B1 inhibitior | - | 0.8604 | 86.04% |
| OATP1B1 inhibitior | + | 0.9141 | 91.41% |
| OATP1B3 inhibitior | + | 0.9219 | 92.19% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | - | 0.7586 | 75.86% |
| P-glycoprotein inhibitior | - | 0.9144 | 91.44% |
| P-glycoprotein substrate | - | 0.7776 | 77.76% |
| CYP3A4 substrate | + | 0.6329 | 63.29% |
| CYP2C9 substrate | - | 0.7360 | 73.60% |
| CYP2D6 substrate | - | 0.7062 | 70.62% |
| CYP3A4 inhibition | - | 0.5790 | 57.90% |
| CYP2C9 inhibition | - | 0.7449 | 74.49% |
| CYP2C19 inhibition | - | 0.6207 | 62.07% |
| CYP2D6 inhibition | - | 0.8732 | 87.32% |
| CYP1A2 inhibition | + | 0.6934 | 69.34% |
| CYP2C8 inhibition | - | 0.7046 | 70.46% |
| CYP inhibitory promiscuity | - | 0.7181 | 71.81% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.5176 | 51.76% |
| Eye corrosion | - | 0.9907 | 99.07% |
| Eye irritation | - | 0.9574 | 95.74% |
| Skin irritation | - | 0.5939 | 59.39% |
| Skin corrosion | - | 0.9012 | 90.12% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8274 | 82.74% |
| Micronuclear | - | 0.7400 | 74.00% |
| Hepatotoxicity | + | 0.5703 | 57.03% |
| skin sensitisation | - | 0.8682 | 86.82% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | + | 0.6267 | 62.67% |
| Acute Oral Toxicity (c) | III | 0.5003 | 50.03% |
| Estrogen receptor binding | + | 0.6331 | 63.31% |
| Androgen receptor binding | + | 0.6074 | 60.74% |
| Thyroid receptor binding | + | 0.5418 | 54.18% |
| Glucocorticoid receptor binding | + | 0.7510 | 75.10% |
| Aromatase binding | - | 0.6286 | 62.86% |
| PPAR gamma | + | 0.6032 | 60.32% |
| Honey bee toxicity | - | 0.8757 | 87.57% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.01% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.31% | 95.56% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 92.44% | 93.40% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.33% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.85% | 99.23% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.63% | 85.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.56% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.05% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.12% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.43% | 96.09% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 86.40% | 94.80% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.05% | 94.45% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 84.78% | 93.03% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.11% | 94.75% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 83.77% | 96.38% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.71% | 86.33% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 82.24% | 95.38% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.01% | 91.19% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.04% | 95.89% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 80.37% | 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 | 56682051 |
| LOTUS | LTS0272926 |
| wikiData | Q77504299 |