7,10-dihydroxy-1,3-dimethyl-9-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-benzo[g]isochromen-4-one
| Internal ID | 0d540310-aed1-4a80-9eb3-d24ee6a60cc9 |
| Taxonomy | Organoheterocyclic compounds > Naphthopyrans > Naphthopyranones > Naphthopyranone glycosides |
| IUPAC Name | 7,10-dihydroxy-1,3-dimethyl-9-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-benzo[g]isochromen-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H24O10/c1-7-14-11(16(24)8(2)29-7)4-9-3-10(23)5-12(15(9)18(14)26)30-21-20(28)19(27)17(25)13(6-22)31-21/h3-5,7-8,13,17,19-23,25-28H,6H2,1-2H3/t7?,8?,13-,17-,19+,20-,21-/m1/s1 |
| InChI Key | NKCCZPQXMZBBMB-ZOUVLVPMSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C21H24O10 |
| Molecular Weight | 436.40 g/mol |
| Exact Mass | 436.13694696 g/mol |
| Topological Polar Surface Area (TPSA) | 166.00 Ų |
| XlogP | 0.30 |
| Atomic LogP (AlogP) | 0.09 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 7,10-dihydroxy-1,3-dimethyl-9-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-benzo[g]isochromen-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/70402480-7f4b-11ee-ae76-e517ebeffe60.jpg "2D Structure of 7,10-dihydroxy-1,3-dimethyl-9-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-benzo[g]isochromen-4-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5767 | 57.67% |
| Caco-2 | - | 0.8603 | 86.03% |
| Blood Brain Barrier | - | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.7857 | 78.57% |
| Subcellular localzation | Mitochondria | 0.6275 | 62.75% |
| OATP2B1 inhibitior | - | 0.5612 | 56.12% |
| OATP1B1 inhibitior | + | 0.8370 | 83.70% |
| OATP1B3 inhibitior | + | 0.9551 | 95.51% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.9046 | 90.46% |
| P-glycoprotein inhibitior | - | 0.7746 | 77.46% |
| P-glycoprotein substrate | - | 0.8104 | 81.04% |
| CYP3A4 substrate | + | 0.5977 | 59.77% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8636 | 86.36% |
| CYP3A4 inhibition | - | 0.9113 | 91.13% |
| CYP2C9 inhibition | - | 0.9460 | 94.60% |
| CYP2C19 inhibition | - | 0.9334 | 93.34% |
| CYP2D6 inhibition | - | 0.9445 | 94.45% |
| CYP1A2 inhibition | - | 0.8548 | 85.48% |
| CYP2C8 inhibition | - | 0.6185 | 61.85% |
| CYP inhibitory promiscuity | - | 0.7988 | 79.88% |
| UGT catelyzed | + | 0.6362 | 63.62% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.7331 | 73.31% |
| Eye corrosion | - | 0.9923 | 99.23% |
| Eye irritation | - | 0.8869 | 88.69% |
| Skin irritation | - | 0.8302 | 83.02% |
| Skin corrosion | - | 0.9652 | 96.52% |
| Ames mutagenesis | + | 0.5508 | 55.08% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4180 | 41.80% |
| Micronuclear | + | 0.5933 | 59.33% |
| Hepatotoxicity | - | 0.7125 | 71.25% |
| skin sensitisation | - | 0.9137 | 91.37% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | - | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.6590 | 65.90% |
| Acute Oral Toxicity (c) | III | 0.6457 | 64.57% |
| Estrogen receptor binding | + | 0.6520 | 65.20% |
| Androgen receptor binding | - | 0.4852 | 48.52% |
| Thyroid receptor binding | - | 0.4904 | 49.04% |
| Glucocorticoid receptor binding | + | 0.6217 | 62.17% |
| Aromatase binding | + | 0.5710 | 57.10% |
| PPAR gamma | - | 0.5000 | 50.00% |
| Honey bee toxicity | - | 0.8256 | 82.56% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.5949 | 59.49% |
| Fish aquatic toxicity | + | 0.8234 | 82.34% |
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 | 97.13% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.26% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.36% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.01% | 99.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.66% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.62% | 89.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 89.50% | 91.49% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 88.98% | 96.21% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.94% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.93% | 86.33% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 83.54% | 86.92% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.79% | 90.71% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 82.31% | 94.42% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.07% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162934628 |
| LOTUS | LTS0262236 |
| wikiData | Q105180450 |