Arisugacin E
| Internal ID | b182d8e8-9c34-42d1-88f8-ae3c2249a9c7 |
| Taxonomy | Organoheterocyclic compounds > Naphthopyrans |
| IUPAC Name | (1R,2R,5R,7S,10R)-5,7-dihydroxy-14-(4-methoxyphenyl)-2,6,6,10-tetramethyl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-16-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H34O6/c1-24(2)22(28)10-11-25(3)21-14-18-20(33-26(21,4)12-13-27(24,25)30)15-19(32-23(18)29)16-6-8-17(31-5)9-7-16/h6-9,15,21-22,28,30H,10-14H2,1-5H3/t21-,22-,25-,26-,27-/m1/s1 |
| InChI Key | GECAUTUYQKKNPV-XIVUVDIESA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C27H34O6 |
| Molecular Weight | 454.60 g/mol |
| Exact Mass | 454.23553880 g/mol |
| Topological Polar Surface Area (TPSA) | 85.20 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 4.34 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| Arisugacin E |
| BDBM50130208 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9539 | 95.39% |
| Caco-2 | - | 0.5509 | 55.09% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.7907 | 79.07% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8878 | 88.78% |
| OATP1B3 inhibitior | + | 0.8574 | 85.74% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.8571 | 85.71% |
| BSEP inhibitior | + | 0.9873 | 98.73% |
| P-glycoprotein inhibitior | + | 0.6983 | 69.83% |
| P-glycoprotein substrate | - | 0.6463 | 64.63% |
| CYP3A4 substrate | + | 0.7062 | 70.62% |
| CYP2C9 substrate | - | 0.7912 | 79.12% |
| CYP2D6 substrate | - | 0.8194 | 81.94% |
| CYP3A4 inhibition | - | 0.7043 | 70.43% |
| CYP2C9 inhibition | - | 0.8249 | 82.49% |
| CYP2C19 inhibition | - | 0.8620 | 86.20% |
| CYP2D6 inhibition | - | 0.9153 | 91.53% |
| CYP1A2 inhibition | - | 0.6693 | 66.93% |
| CYP2C8 inhibition | + | 0.6059 | 60.59% |
| CYP inhibitory promiscuity | - | 0.9185 | 91.85% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6534 | 65.34% |
| Eye corrosion | - | 0.9911 | 99.11% |
| Eye irritation | - | 0.9317 | 93.17% |
| Skin irritation | - | 0.7503 | 75.03% |
| Skin corrosion | - | 0.9436 | 94.36% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9088 | 90.88% |
| Micronuclear | - | 0.7400 | 74.00% |
| Hepatotoxicity | - | 0.7101 | 71.01% |
| skin sensitisation | - | 0.9073 | 90.73% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.8239 | 82.39% |
| Acute Oral Toxicity (c) | II | 0.3189 | 31.89% |
| Estrogen receptor binding | + | 0.8817 | 88.17% |
| Androgen receptor binding | + | 0.7766 | 77.66% |
| Thyroid receptor binding | + | 0.7223 | 72.23% |
| Glucocorticoid receptor binding | + | 0.8474 | 84.74% |
| Aromatase binding | + | 0.8244 | 82.44% |
| PPAR gamma | + | 0.6600 | 66.00% |
| Honey bee toxicity | - | 0.8088 | 80.88% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9888 | 98.88% |
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 | 98.78% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.46% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.86% | 97.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 95.41% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.43% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.60% | 86.33% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 92.78% | 96.77% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.96% | 95.89% |
| CHEMBL240 | Q12809 | HERG | 90.78% | 89.76% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 90.23% | 93.99% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 89.58% | 93.31% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.54% | 89.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 89.45% | 92.62% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.42% | 94.45% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 86.63% | 85.30% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.07% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.42% | 96.09% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.20% | 97.14% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.20% | 90.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.30% | 90.17% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.10% | 92.94% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 80.33% | 95.71% |
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 | 10647381 |
| LOTUS | LTS0116176 |
| wikiData | Q105106376 |