Asperlide C
| Internal ID | c528393c-6582-4ae9-87a5-6d55505bb74e |
| Taxonomy | Organoheterocyclic compounds > Coumarans |
| IUPAC Name | (2R)-4-hydroxy-3-(4-hydroxyphenyl)-2-[[2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-yl]methyl]-2H-furan-5-one |
| SMILES (Canonical) | CC(C)(C1CC2=C(O1)C=CC(=C2)CC3C(=C(C(=O)O3)O)C4=CC=C(C=C4)O)O |
| SMILES (Isomeric) | CC(C)(C1CC2=C(O1)C=CC(=C2)C[C@@H]3C(=C(C(=O)O3)O)C4=CC=C(C=C4)O)O |
| InChI | InChI=1S/C22H22O6/c1-22(2,26)18-11-14-9-12(3-8-16(14)27-18)10-17-19(20(24)21(25)28-17)13-4-6-15(23)7-5-13/h3-9,17-18,23-24,26H,10-11H2,1-2H3/t17-,18?/m1/s1 |
| InChI Key | DLXKJAGJQUQBCR-QNSVNVJESA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C22H22O6 |
| Molecular Weight | 382.40 g/mol |
| Exact Mass | 382.14163842 g/mol |
| Topological Polar Surface Area (TPSA) | 96.20 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 2.90 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| (2R)-4-hydroxy-3-(4-hydroxyphenyl)-2-((2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-yl)methyl)-2H-furan-5-one |
| (2R)-4-hydroxy-3-(4-hydroxyphenyl)-2-[[2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-yl]methyl]-2H-furan-5-one |
| RefChem:114962 |
| CHEMBL4284367 |
| CHEBI:215504 |
| (2R)-4-hydroxy-3-(4-hydroxyphenyl)-2-[[2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzouran-5-yl]methyl]-2H-uran-5-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9928 | 99.28% |
| Caco-2 | - | 0.7677 | 76.77% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.8428 | 84.28% |
| OATP2B1 inhibitior | + | 0.5662 | 56.62% |
| OATP1B1 inhibitior | + | 0.8727 | 87.27% |
| OATP1B3 inhibitior | + | 0.8250 | 82.50% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.8081 | 80.81% |
| P-glycoprotein inhibitior | + | 0.5895 | 58.95% |
| P-glycoprotein substrate | - | 0.6558 | 65.58% |
| CYP3A4 substrate | + | 0.6078 | 60.78% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8551 | 85.51% |
| CYP3A4 inhibition | - | 0.8233 | 82.33% |
| CYP2C9 inhibition | + | 0.7169 | 71.69% |
| CYP2C19 inhibition | + | 0.6498 | 64.98% |
| CYP2D6 inhibition | - | 0.8285 | 82.85% |
| CYP1A2 inhibition | - | 0.7372 | 73.72% |
| CYP2C8 inhibition | + | 0.7686 | 76.86% |
| CYP inhibitory promiscuity | + | 0.7382 | 73.82% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.4506 | 45.06% |
| Eye corrosion | - | 0.9925 | 99.25% |
| Eye irritation | - | 0.7303 | 73.03% |
| Skin irritation | - | 0.7201 | 72.01% |
| Skin corrosion | - | 0.9219 | 92.19% |
| Ames mutagenesis | + | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6096 | 60.96% |
| Micronuclear | + | 0.5100 | 51.00% |
| Hepatotoxicity | - | 0.6125 | 61.25% |
| skin sensitisation | - | 0.7387 | 73.87% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.7731 | 77.31% |
| Acute Oral Toxicity (c) | I | 0.4285 | 42.85% |
| Estrogen receptor binding | + | 0.8961 | 89.61% |
| Androgen receptor binding | + | 0.7413 | 74.13% |
| Thyroid receptor binding | + | 0.6450 | 64.50% |
| Glucocorticoid receptor binding | + | 0.7681 | 76.81% |
| Aromatase binding | + | 0.6419 | 64.19% |
| PPAR gamma | + | 0.8699 | 86.99% |
| Honey bee toxicity | - | 0.8579 | 85.79% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.6400 | 64.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 99.00% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.88% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.82% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.59% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.72% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.01% | 94.73% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 91.42% | 96.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.42% | 95.89% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.49% | 94.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 90.11% | 95.89% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 89.41% | 90.93% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.02% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.91% | 97.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.79% | 99.17% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 85.76% | 95.71% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 83.56% | 93.99% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 83.35% | 98.35% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.03% | 96.09% |
| CHEMBL4940 | P07195 | L-lactate dehydrogenase B chain | 81.93% | 95.53% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 81.91% | 95.78% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.96% | 97.14% |
| CHEMBL5555 | O00767 | Acyl-CoA desaturase | 80.95% | 97.50% |
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 | 145991695 |
| LOTUS | LTS0046629 |
| wikiData | Q104984841 |