Aspertetranone C
| Internal ID | f82ce72e-0fe0-4d0d-9eab-09c83736f824 |
| Taxonomy | Organoheterocyclic compounds > Naphthopyrans > Naphthopyranones |
| IUPAC Name | (1S,10R,11R,12R,17R,18R)-12,17,18-trihydroxy-1,4,5,11,15,15-hexamethyl-2,6-dioxatetracyclo[8.8.0.03,8.012,17]octadeca-3(8),4-diene-7,14,16-trione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H28O8/c1-9-11(3)29-16(24)12-7-13-10(2)21(27)8-14(23)19(4,5)17(25)22(21,28)18(26)20(13,6)30-15(9)12/h10,13,18,26-28H,7-8H2,1-6H3/t10-,13-,18+,20+,21-,22-/m1/s1 |
| InChI Key | HPOOTMLUWHHBQS-SWOHXVJISA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C22H28O8 |
| Molecular Weight | 420.50 g/mol |
| Exact Mass | 420.17841785 g/mol |
| Topological Polar Surface Area (TPSA) | 130.00 Ų |
| XlogP | 0.10 |
| Atomic LogP (AlogP) | 0.61 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 0 |
| CHEMBL3634347 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8496 | 84.96% |
| Caco-2 | - | 0.5663 | 56.63% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.5521 | 55.21% |
| OATP2B1 inhibitior | - | 0.8593 | 85.93% |
| OATP1B1 inhibitior | + | 0.8988 | 89.88% |
| OATP1B3 inhibitior | + | 0.9161 | 91.61% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.8144 | 81.44% |
| P-glycoprotein inhibitior | - | 0.5855 | 58.55% |
| P-glycoprotein substrate | - | 0.6111 | 61.11% |
| CYP3A4 substrate | + | 0.6551 | 65.51% |
| CYP2C9 substrate | + | 0.8079 | 80.79% |
| CYP2D6 substrate | - | 0.8543 | 85.43% |
| CYP3A4 inhibition | - | 0.9212 | 92.12% |
| CYP2C9 inhibition | - | 0.9389 | 93.89% |
| CYP2C19 inhibition | - | 0.9438 | 94.38% |
| CYP2D6 inhibition | - | 0.9414 | 94.14% |
| CYP1A2 inhibition | - | 0.7125 | 71.25% |
| CYP2C8 inhibition | - | 0.6493 | 64.93% |
| CYP inhibitory promiscuity | - | 0.9872 | 98.72% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6490 | 64.90% |
| Eye corrosion | - | 0.9909 | 99.09% |
| Eye irritation | - | 0.8549 | 85.49% |
| Skin irritation | - | 0.6917 | 69.17% |
| Skin corrosion | - | 0.8955 | 89.55% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4167 | 41.67% |
| Micronuclear | - | 0.5941 | 59.41% |
| Hepatotoxicity | - | 0.5250 | 52.50% |
| skin sensitisation | - | 0.8417 | 84.17% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | + | 0.6797 | 67.97% |
| Acute Oral Toxicity (c) | III | 0.4807 | 48.07% |
| Estrogen receptor binding | + | 0.7505 | 75.05% |
| Androgen receptor binding | + | 0.7143 | 71.43% |
| Thyroid receptor binding | + | 0.6397 | 63.97% |
| Glucocorticoid receptor binding | + | 0.7295 | 72.95% |
| Aromatase binding | + | 0.6946 | 69.46% |
| PPAR gamma | + | 0.6999 | 69.99% |
| Honey bee toxicity | - | 0.8202 | 82.02% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9567 | 95.67% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.73% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.23% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.29% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.09% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.75% | 95.56% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 84.82% | 96.39% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.14% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.94% | 97.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.13% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.87% | 86.33% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.23% | 93.03% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 122196033 |
| LOTUS | LTS0250943 |
| wikiData | Q105031793 |