(3S)-7-hydroxy-3-[(2S)-2-hydroxypentyl]-6,8-dimethoxy-3,4-dihydroisochromen-1-one
| Internal ID | e4b3089d-21a1-42ce-b130-9ef34aac15cb |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 2-benzopyrans |
| IUPAC Name | (3S)-7-hydroxy-3-[(2S)-2-hydroxypentyl]-6,8-dimethoxy-3,4-dihydroisochromen-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H22O6/c1-4-5-10(17)8-11-6-9-7-12(20-2)14(18)15(21-3)13(9)16(19)22-11/h7,10-11,17-18H,4-6,8H2,1-3H3/t10-,11-/m0/s1 |
| InChI Key | SIEVYCLLWNGKTB-QWRGUYRKSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C16H22O6 |
| Molecular Weight | 310.34 g/mol |
| Exact Mass | 310.14163842 g/mol |
| Topological Polar Surface Area (TPSA) | 85.20 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 2.04 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of (3S)-7-hydroxy-3-[(2S)-2-hydroxypentyl]-6,8-dimethoxy-3,4-dihydroisochromen-1-one](https://plantaedb.com/storage/docs/compounds/2023/11/3s-7-hydroxy-3-2s-2-hydroxypentyl-68-dimethoxy-34-dihydroisochromen-1-one.jpg "2D Structure of (3S)-7-hydroxy-3-[(2S)-2-hydroxypentyl]-6,8-dimethoxy-3,4-dihydroisochromen-1-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9315 | 93.15% |
| Caco-2 | + | 0.7219 | 72.19% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6735 | 67.35% |
| OATP2B1 inhibitior | - | 0.8558 | 85.58% |
| OATP1B1 inhibitior | + | 0.8716 | 87.16% |
| OATP1B3 inhibitior | + | 0.7895 | 78.95% |
| MATE1 inhibitior | - | 0.7400 | 74.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.8490 | 84.90% |
| P-glycoprotein inhibitior | - | 0.8166 | 81.66% |
| P-glycoprotein substrate | - | 0.6049 | 60.49% |
| CYP3A4 substrate | + | 0.5942 | 59.42% |
| CYP2C9 substrate | - | 0.5773 | 57.73% |
| CYP2D6 substrate | - | 0.7857 | 78.57% |
| CYP3A4 inhibition | - | 0.7779 | 77.79% |
| CYP2C9 inhibition | - | 0.8684 | 86.84% |
| CYP2C19 inhibition | - | 0.6981 | 69.81% |
| CYP2D6 inhibition | - | 0.8943 | 89.43% |
| CYP1A2 inhibition | + | 0.6665 | 66.65% |
| CYP2C8 inhibition | - | 0.7175 | 71.75% |
| CYP inhibitory promiscuity | - | 0.8374 | 83.74% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.7112 | 71.12% |
| Eye corrosion | - | 0.9916 | 99.16% |
| Eye irritation | - | 0.6546 | 65.46% |
| Skin irritation | - | 0.7684 | 76.84% |
| Skin corrosion | - | 0.9423 | 94.23% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8170 | 81.70% |
| Micronuclear | - | 0.7600 | 76.00% |
| Hepatotoxicity | - | 0.5375 | 53.75% |
| skin sensitisation | - | 0.8742 | 87.42% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | - | 0.7487 | 74.87% |
| Acute Oral Toxicity (c) | III | 0.3915 | 39.15% |
| Estrogen receptor binding | + | 0.8841 | 88.41% |
| Androgen receptor binding | - | 0.5658 | 56.58% |
| Thyroid receptor binding | + | 0.6944 | 69.44% |
| Glucocorticoid receptor binding | + | 0.8412 | 84.12% |
| Aromatase binding | + | 0.5372 | 53.72% |
| PPAR gamma | + | 0.6998 | 69.98% |
| Honey bee toxicity | - | 0.8587 | 85.87% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9557 | 95.57% |
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 | 97.99% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.34% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.32% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.30% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.44% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.97% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.43% | 95.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.29% | 95.89% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.59% | 93.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.04% | 94.45% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.03% | 92.62% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.59% | 98.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.48% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.46% | 94.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.65% | 94.73% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.89% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.39% | 95.89% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 81.02% | 93.31% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.03% | 90.71% |
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 | 162993325 |
| LOTUS | LTS0193523 |
| wikiData | Q105253701 |