Alternatain D
| Internal ID | 92baaf8e-3500-4422-9d32-5f45f019c78b |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 2-benzopyrans |
| IUPAC Name | (2S)-3-[(2R,3S,4aS)-2,3,7-trihydroxy-9-methoxy-4a-methyl-6-oxo-3,4-dihydrobenzo[c]chromen-2-yl]-2-hydroxypropanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H20O9/c1-17-7-13(21)18(25,6-12(20)15(22)23)5-10(17)9-3-8(26-2)4-11(19)14(9)16(24)27-17/h3-5,12-13,19-21,25H,6-7H2,1-2H3,(H,22,23)/t12-,13-,17-,18-/m0/s1 |
| InChI Key | WIZGYSRDXJJKDZ-LUVWLHFXSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C18H20O9 |
| Molecular Weight | 380.30 g/mol |
| Exact Mass | 380.11073221 g/mol |
| Topological Polar Surface Area (TPSA) | 154.00 Ų |
| XlogP | 0.40 |
| Atomic LogP (AlogP) | 0.04 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9396 | 93.96% |
| Caco-2 | - | 0.7180 | 71.80% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.5800 | 58.00% |
| OATP2B1 inhibitior | - | 0.5790 | 57.90% |
| OATP1B1 inhibitior | + | 0.8599 | 85.99% |
| OATP1B3 inhibitior | + | 0.9327 | 93.27% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.6788 | 67.88% |
| P-glycoprotein inhibitior | - | 0.8780 | 87.80% |
| P-glycoprotein substrate | - | 0.6393 | 63.93% |
| CYP3A4 substrate | + | 0.6474 | 64.74% |
| CYP2C9 substrate | - | 0.6004 | 60.04% |
| CYP2D6 substrate | - | 0.8620 | 86.20% |
| CYP3A4 inhibition | - | 0.7367 | 73.67% |
| CYP2C9 inhibition | - | 0.8194 | 81.94% |
| CYP2C19 inhibition | - | 0.7673 | 76.73% |
| CYP2D6 inhibition | - | 0.8583 | 85.83% |
| CYP1A2 inhibition | - | 0.7739 | 77.39% |
| CYP2C8 inhibition | + | 0.4852 | 48.52% |
| CYP inhibitory promiscuity | - | 0.8661 | 86.61% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.5602 | 56.02% |
| Eye corrosion | - | 0.9867 | 98.67% |
| Eye irritation | - | 0.8622 | 86.22% |
| Skin irritation | - | 0.7124 | 71.24% |
| Skin corrosion | - | 0.9285 | 92.85% |
| Ames mutagenesis | - | 0.7254 | 72.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5085 | 50.85% |
| Micronuclear | + | 0.6300 | 63.00% |
| Hepatotoxicity | - | 0.5361 | 53.61% |
| skin sensitisation | - | 0.7748 | 77.48% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | + | 0.6015 | 60.15% |
| Acute Oral Toxicity (c) | III | 0.3674 | 36.74% |
| Estrogen receptor binding | + | 0.7678 | 76.78% |
| Androgen receptor binding | + | 0.7567 | 75.67% |
| Thyroid receptor binding | - | 0.5159 | 51.59% |
| Glucocorticoid receptor binding | + | 0.8855 | 88.55% |
| Aromatase binding | + | 0.8106 | 81.06% |
| PPAR gamma | + | 0.5460 | 54.60% |
| Honey bee toxicity | - | 0.8520 | 85.20% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.9801 | 98.01% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.30% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.41% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.20% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.02% | 85.14% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 95.89% | 90.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 94.78% | 99.15% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.40% | 95.56% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 91.71% | 91.07% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.88% | 91.19% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.65% | 99.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.27% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.95% | 97.09% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.25% | 97.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.37% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.80% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.54% | 94.45% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.03% | 98.75% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.11% | 96.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.74% | 95.89% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.47% | 95.50% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 81.13% | 80.00% |
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 | 146683456 |
| LOTUS | LTS0114996 |
| wikiData | Q105306608 |