[(3S,4S)-10-hydroxy-7,9-dimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromen-4-yl] acetate
| Internal ID | 46e172bd-9201-4f00-823f-b0c7573a172e |
| Taxonomy | Organoheterocyclic compounds > Naphthopyrans |
| IUPAC Name | [(3S,4S)-10-hydroxy-7,9-dimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromen-4-yl] acetate |
| SMILES (Canonical) | CC1C(C2=CC3=CC(=CC(=C3C(=C2CO1)O)OC)OC)OC(=O)C |
| SMILES (Isomeric) | C[C@H]1[C@H](C2=CC3=CC(=CC(=C3C(=C2CO1)O)OC)OC)OC(=O)C |
| InChI | InChI=1S/C18H20O6/c1-9-18(24-10(2)19)13-6-11-5-12(21-3)7-15(22-4)16(11)17(20)14(13)8-23-9/h5-7,9,18,20H,8H2,1-4H3/t9-,18+/m0/s1 |
| InChI Key | UTTUSTLDZAQHDC-NIVTXAMTSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H20O6 |
| Molecular Weight | 332.30 g/mol |
| Exact Mass | 332.12598835 g/mol |
| Topological Polar Surface Area (TPSA) | 74.20 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 3.09 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of [(3S,4S)-10-hydroxy-7,9-dimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromen-4-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/3s4s-10-hydroxy-79-dimethoxy-3-methyl-34-dihydro-1h-benzogisochromen-4-yl-acetate.jpg "2D Structure of [(3S,4S)-10-hydroxy-7,9-dimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromen-4-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9773 | 97.73% |
| Caco-2 | + | 0.7530 | 75.30% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.6628 | 66.28% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8764 | 87.64% |
| OATP1B3 inhibitior | + | 0.9287 | 92.87% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.6306 | 63.06% |
| P-glycoprotein inhibitior | - | 0.5762 | 57.62% |
| P-glycoprotein substrate | - | 0.6056 | 60.56% |
| CYP3A4 substrate | + | 0.6108 | 61.08% |
| CYP2C9 substrate | - | 0.5973 | 59.73% |
| CYP2D6 substrate | - | 0.7790 | 77.90% |
| CYP3A4 inhibition | - | 0.8339 | 83.39% |
| CYP2C9 inhibition | - | 0.8891 | 88.91% |
| CYP2C19 inhibition | - | 0.8211 | 82.11% |
| CYP2D6 inhibition | - | 0.9374 | 93.74% |
| CYP1A2 inhibition | + | 0.7440 | 74.40% |
| CYP2C8 inhibition | + | 0.5182 | 51.82% |
| CYP inhibitory promiscuity | - | 0.8095 | 80.95% |
| UGT catelyzed | + | 0.6362 | 63.62% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.7077 | 70.77% |
| Eye corrosion | - | 0.9795 | 97.95% |
| Eye irritation | - | 0.8477 | 84.77% |
| Skin irritation | - | 0.7548 | 75.48% |
| Skin corrosion | - | 0.9804 | 98.04% |
| Ames mutagenesis | + | 0.5363 | 53.63% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5747 | 57.47% |
| Micronuclear | + | 0.6133 | 61.33% |
| Hepatotoxicity | + | 0.5750 | 57.50% |
| skin sensitisation | - | 0.9193 | 91.93% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | - | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.6583 | 65.83% |
| Acute Oral Toxicity (c) | III | 0.5589 | 55.89% |
| Estrogen receptor binding | + | 0.7961 | 79.61% |
| Androgen receptor binding | + | 0.5412 | 54.12% |
| Thyroid receptor binding | + | 0.6381 | 63.81% |
| Glucocorticoid receptor binding | + | 0.7686 | 76.86% |
| Aromatase binding | - | 0.5283 | 52.83% |
| PPAR gamma | + | 0.6395 | 63.95% |
| Honey bee toxicity | - | 0.8035 | 80.35% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5004 | 50.04% |
| Fish aquatic toxicity | + | 0.9516 | 95.16% |
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 | 99.12% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.80% | 96.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 93.49% | 92.94% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.38% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.63% | 99.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.97% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.26% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.81% | 85.14% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 84.55% | 94.42% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.33% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.28% | 94.45% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.11% | 92.62% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.96% | 91.19% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.97% | 89.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.87% | 98.75% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.24% | 90.00% |
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 | 122371405 |
| LOTUS | LTS0182399 |
| wikiData | Q105279091 |