Flavipesolide A
| Internal ID | 97ff263b-eada-479c-a220-498c405b1aa6 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > 2,2-dimethyl-1-benzopyrans |
| IUPAC Name | ethyl (2S)-4-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)methyl]-2-hydroxy-3-(4-hydroxyphenyl)-5-oxofuran-2-carboxylate |
| SMILES (Canonical) | CCOC(=O)C1(C(=C(C(=O)O1)CC2=CC3=C(C=C2)OC(CC3)(C)C)C4=CC=C(C=C4)O)O |
| SMILES (Isomeric) | CCOC(=O)[C@@]1(C(=C(C(=O)O1)CC2=CC3=C(C=C2)OC(CC3)(C)C)C4=CC=C(C=C4)O)O |
| InChI | InChI=1S/C25H26O7/c1-4-30-23(28)25(29)21(16-6-8-18(26)9-7-16)19(22(27)32-25)14-15-5-10-20-17(13-15)11-12-24(2,3)31-20/h5-10,13,26,29H,4,11-12,14H2,1-3H3/t25-/m0/s1 |
| InChI Key | RPTKQXGWCRHIGJ-VWLOTQADSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C25H26O7 |
| Molecular Weight | 438.50 g/mol |
| Exact Mass | 438.16785316 g/mol |
| Topological Polar Surface Area (TPSA) | 102.00 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 3.30 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| RefChem:140633 |
| ethyl (2S)-4-((2,2-dimethyl-3,4-dihydrochromen-6-yl)methyl)-2-hydroxy-3-(4-hydroxyphenyl)-5-oxofuran-2-carboxylate |
| CHEMBL4098040 |
| CHEBI:206161 |
| ethyl (2S)-4-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)methyl]-2-hydroxy-3-(4-hydroxyphenyl)-5-oxouran-2-carboxylate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9786 | 97.86% |
| Caco-2 | - | 0.5679 | 56.79% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.8914 | 89.14% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8553 | 85.53% |
| OATP1B3 inhibitior | + | 0.8121 | 81.21% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.9593 | 95.93% |
| P-glycoprotein inhibitior | + | 0.7579 | 75.79% |
| P-glycoprotein substrate | - | 0.7073 | 70.73% |
| CYP3A4 substrate | + | 0.6884 | 68.84% |
| CYP2C9 substrate | - | 0.8044 | 80.44% |
| CYP2D6 substrate | - | 0.8304 | 83.04% |
| CYP3A4 inhibition | - | 0.6383 | 63.83% |
| CYP2C9 inhibition | + | 0.5169 | 51.69% |
| CYP2C19 inhibition | - | 0.6193 | 61.93% |
| CYP2D6 inhibition | - | 0.8639 | 86.39% |
| CYP1A2 inhibition | - | 0.6067 | 60.67% |
| CYP2C8 inhibition | + | 0.8292 | 82.92% |
| CYP inhibitory promiscuity | + | 0.6508 | 65.08% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5189 | 51.89% |
| Eye corrosion | - | 0.9909 | 99.09% |
| Eye irritation | - | 0.8757 | 87.57% |
| Skin irritation | - | 0.7399 | 73.99% |
| Skin corrosion | - | 0.9409 | 94.09% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5216 | 52.16% |
| Micronuclear | - | 0.6126 | 61.26% |
| Hepatotoxicity | - | 0.6299 | 62.99% |
| skin sensitisation | - | 0.8580 | 85.80% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.7698 | 76.98% |
| Acute Oral Toxicity (c) | I | 0.5065 | 50.65% |
| Estrogen receptor binding | + | 0.8776 | 87.76% |
| Androgen receptor binding | + | 0.8244 | 82.44% |
| Thyroid receptor binding | + | 0.6305 | 63.05% |
| Glucocorticoid receptor binding | + | 0.7629 | 76.29% |
| Aromatase binding | + | 0.6913 | 69.13% |
| PPAR gamma | + | 0.5961 | 59.61% |
| Honey bee toxicity | - | 0.7495 | 74.95% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.6000 | 60.00% |
| 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 | 98.90% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.38% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.35% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.68% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.67% | 94.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.15% | 91.11% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 90.89% | 90.93% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 90.43% | 91.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.13% | 95.56% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 89.83% | 95.50% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 88.97% | 95.17% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.26% | 95.89% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.42% | 99.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.21% | 89.00% |
| CHEMBL5555 | O00767 | Acyl-CoA desaturase | 85.15% | 97.50% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.41% | 96.77% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.67% | 95.89% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 81.13% | 97.28% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 80.75% | 93.10% |
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 | 132577714 |
| LOTUS | LTS0100407 |
| wikiData | Q105243015 |