Aspertetranone D
| Internal ID | 6ad4a8b2-1ff0-4eb0-8eee-d7f129942f4b |
| Taxonomy | Organoheterocyclic compounds > Naphthopyrans > Naphthopyranones |
| IUPAC Name | (1S,9R,10S,11R,12R,17R,18R)-9,12,17,18-tetrahydroxy-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/C22H28O9/c1-8-10(3)30-16(25)12-14(24)13-9(2)21(28)7-11(23)19(4,5)17(26)22(21,29)18(27)20(13,6)31-15(8)12/h9,13-14,18,24,27-29H,7H2,1-6H3/t9-,13+,14+,18+,20+,21-,22-/m1/s1 |
| InChI Key | MQTIJAPMGXVCSM-BLVHWQIQSA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C22H28O9 |
| Molecular Weight | 436.50 g/mol |
| Exact Mass | 436.17333247 g/mol |
| Topological Polar Surface Area (TPSA) | 151.00 Ų |
| XlogP | -1.00 |
| Atomic LogP (AlogP) | 0.10 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 0 |
| (1S,9R,10S,11R,12R,17R,18R)-9,12,17,18-tetrahydroxy-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 |
| (1S,9R,10S,11R,12R,17R,18R)-9,12,17,18-tetrahydroxy-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 |
| RefChem:115099 |
| CHEMBL3634349 |
| CHEBI:198700 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8477 | 84.77% |
| Caco-2 | - | 0.6052 | 60.52% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.5235 | 52.35% |
| OATP2B1 inhibitior | - | 0.8546 | 85.46% |
| OATP1B1 inhibitior | + | 0.8757 | 87.57% |
| OATP1B3 inhibitior | + | 0.9469 | 94.69% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.6862 | 68.62% |
| P-glycoprotein inhibitior | - | 0.5825 | 58.25% |
| P-glycoprotein substrate | - | 0.5597 | 55.97% |
| CYP3A4 substrate | + | 0.6399 | 63.99% |
| CYP2C9 substrate | + | 0.8079 | 80.79% |
| CYP2D6 substrate | - | 0.8543 | 85.43% |
| CYP3A4 inhibition | - | 0.9225 | 92.25% |
| CYP2C9 inhibition | - | 0.9506 | 95.06% |
| CYP2C19 inhibition | - | 0.9566 | 95.66% |
| CYP2D6 inhibition | - | 0.9205 | 92.05% |
| CYP1A2 inhibition | - | 0.8067 | 80.67% |
| CYP2C8 inhibition | - | 0.6506 | 65.06% |
| CYP inhibitory promiscuity | - | 0.9832 | 98.32% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6138 | 61.38% |
| Eye corrosion | - | 0.9902 | 99.02% |
| Eye irritation | - | 0.8700 | 87.00% |
| Skin irritation | - | 0.6837 | 68.37% |
| Skin corrosion | - | 0.8696 | 86.96% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4049 | 40.49% |
| Micronuclear | - | 0.5082 | 50.82% |
| Hepatotoxicity | - | 0.6582 | 65.82% |
| skin sensitisation | - | 0.8334 | 83.34% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | + | 0.5413 | 54.13% |
| Acute Oral Toxicity (c) | III | 0.6095 | 60.95% |
| Estrogen receptor binding | + | 0.7007 | 70.07% |
| Androgen receptor binding | + | 0.7086 | 70.86% |
| Thyroid receptor binding | + | 0.6266 | 62.66% |
| Glucocorticoid receptor binding | + | 0.7027 | 70.27% |
| Aromatase binding | + | 0.6640 | 66.40% |
| PPAR gamma | + | 0.6821 | 68.21% |
| Honey bee toxicity | - | 0.8320 | 83.20% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9209 | 92.09% |
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 | 98.69% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.07% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.29% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.68% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.83% | 98.95% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 86.96% | 96.39% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.64% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.10% | 97.09% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.65% | 93.03% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 82.98% | 91.24% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.68% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.66% | 86.33% |
| CHEMBL3572 | P11597 | Cholesteryl ester transfer protein | 81.59% | 92.67% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 80.56% | 91.38% |
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 | 122196035 |
| LOTUS | LTS0141333 |
| wikiData | Q75062813 |