Aspernolide P
| Internal ID | 30625d85-d883-4e0a-9342-9c44b550a3a3 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > 2,2-dimethyl-1-benzopyrans |
| IUPAC Name | ethyl (2R)-4-hydroxy-2-[(3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)methyl]-3-(4-hydroxyphenyl)-5-oxofuran-2-carboxylate |
| SMILES (Canonical) | CCOC(=O)C1(C(=C(C(=O)O1)O)C2=CC=C(C=C2)O)CC3=CC4=C(C=C3)OC(C(C4)O)(C)C |
| SMILES (Isomeric) | CCOC(=O)[C@]1(C(=C(C(=O)O1)O)C2=CC=C(C=C2)O)CC3=CC4=C(C=C3)OC(C(C4)O)(C)C |
| InChI | InChI=1S/C25H26O8/c1-4-31-23(30)25(20(21(28)22(29)33-25)15-6-8-17(26)9-7-15)13-14-5-10-18-16(11-14)12-19(27)24(2,3)32-18/h5-11,19,26-28H,4,12-13H2,1-3H3/t19?,25-/m1/s1 |
| InChI Key | YGNQCPMMANWUQE-OPEAARRCSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H26O8 |
| Molecular Weight | 454.50 g/mol |
| Exact Mass | 454.16276778 g/mol |
| Topological Polar Surface Area (TPSA) | 123.00 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 2.84 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9868 | 98.68% |
| Caco-2 | - | 0.6248 | 62.48% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.8391 | 83.91% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8292 | 82.92% |
| OATP1B3 inhibitior | + | 0.8730 | 87.30% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.9589 | 95.89% |
| P-glycoprotein inhibitior | + | 0.5938 | 59.38% |
| P-glycoprotein substrate | - | 0.5948 | 59.48% |
| CYP3A4 substrate | + | 0.6818 | 68.18% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8227 | 82.27% |
| CYP3A4 inhibition | - | 0.6960 | 69.60% |
| CYP2C9 inhibition | + | 0.5422 | 54.22% |
| CYP2C19 inhibition | - | 0.5058 | 50.58% |
| CYP2D6 inhibition | - | 0.8559 | 85.59% |
| CYP1A2 inhibition | - | 0.6693 | 66.93% |
| CYP2C8 inhibition | + | 0.8294 | 82.94% |
| CYP inhibitory promiscuity | + | 0.5974 | 59.74% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5407 | 54.07% |
| Eye corrosion | - | 0.9910 | 99.10% |
| Eye irritation | - | 0.8649 | 86.49% |
| Skin irritation | - | 0.7461 | 74.61% |
| Skin corrosion | - | 0.9427 | 94.27% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7513 | 75.13% |
| Micronuclear | + | 0.5074 | 50.74% |
| Hepatotoxicity | - | 0.5841 | 58.41% |
| skin sensitisation | - | 0.7974 | 79.74% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.6379 | 63.79% |
| Acute Oral Toxicity (c) | I | 0.4634 | 46.34% |
| Estrogen receptor binding | + | 0.7640 | 76.40% |
| Androgen receptor binding | + | 0.8085 | 80.85% |
| Thyroid receptor binding | - | 0.4896 | 48.96% |
| Glucocorticoid receptor binding | + | 0.8142 | 81.42% |
| Aromatase binding | + | 0.6278 | 62.78% |
| PPAR gamma | + | 0.6119 | 61.19% |
| Honey bee toxicity | - | 0.7772 | 77.72% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5150 | 51.50% |
| Fish aquatic toxicity | + | 0.9967 | 99.67% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.98% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.89% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.65% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.47% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.97% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.42% | 94.45% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.11% | 94.00% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 92.26% | 90.93% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.59% | 99.17% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 91.49% | 95.89% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 91.23% | 95.50% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 90.17% | 96.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 89.71% | 83.82% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.01% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.81% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.34% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.40% | 95.89% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.99% | 94.75% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.31% | 94.73% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.32% | 90.71% |
| CHEMBL236 | P41143 | Delta opioid receptor | 81.28% | 99.35% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 81.12% | 91.71% |
| CHEMBL5555 | O00767 | Acyl-CoA desaturase | 80.28% | 97.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 146682988 |
| LOTUS | LTS0126583 |
| wikiData | Q105348175 |