1,5-Anhydro-6-deoxy-1-(1-hydroxy-10,12-dimethoxy-8-methyl-6-oxo-6H-benzo(d)naphtho(1,2-b)pyran-4-yl)hexitol
| Internal ID | 761035f7-d5de-482a-8927-e5c3d30b0e37 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
| IUPAC Name | 1-hydroxy-10,12-dimethoxy-8-methyl-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]naphtho[1,2-c]isochromen-6-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H26O9/c1-10-7-14-18(16(8-10)32-3)13-9-17(33-4)20-15(27)6-5-12(19(20)24(13)35-26(14)31)25-23(30)22(29)21(28)11(2)34-25/h5-9,11,21-23,25,27-30H,1-4H3/t11-,21+,22+,23-,25-/m1/s1 |
| InChI Key | LAFIWGHCXCBAPO-CGVLGGEFSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C26H26O9 |
| Molecular Weight | 482.50 g/mol |
| Exact Mass | 482.15768240 g/mol |
| Topological Polar Surface Area (TPSA) | 135.00 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 2.67 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 3 |
| 1,5-Anhydro-6-deoxy-1-(1-hydroxy-10,12-dimethoxy-8-methyl-6-oxo-6H-benzo(d)naphtho(1,2-b)pyran-4-yl)hexitol |
| 1,5-Anhydro-6-deoxy-1-(1-hydroxy-10,12-dimethoxy-8-methyl-6-oxo-6H-benzo[d]naphtho[1,2-b]pyran-4-yl)hexitol |
| RefChem:1053408 |
| DTXCID101426044 |
| DC-38-M |
| BRN 5675008 |
| SCHEMBL29884364 |
| 1-hydroxy-10,12-dimethoxy-8-methyl-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]naphtho[1,2-c]isochromen-6-one |
| DB-216124 |
| (1R)-1,5-Anhydro-6-deoxy-1-(1-hydroxy-10,12-dimethoxy-8-methyl-6-oxo-6H-benzo[d]naphtho[1,2-b]pyran-4-yl)-D-galactitol |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7617 | 76.17% |
| Caco-2 | - | 0.7310 | 73.10% |
| Blood Brain Barrier | - | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.6397 | 63.97% |
| OATP2B1 inhibitior | - | 0.7058 | 70.58% |
| OATP1B1 inhibitior | + | 0.9182 | 91.82% |
| OATP1B3 inhibitior | + | 0.8566 | 85.66% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.6933 | 69.33% |
| P-glycoprotein inhibitior | + | 0.6453 | 64.53% |
| P-glycoprotein substrate | - | 0.6794 | 67.94% |
| CYP3A4 substrate | + | 0.6208 | 62.08% |
| CYP2C9 substrate | - | 0.8186 | 81.86% |
| CYP2D6 substrate | - | 0.8244 | 82.44% |
| CYP3A4 inhibition | - | 0.6557 | 65.57% |
| CYP2C9 inhibition | - | 0.9707 | 97.07% |
| CYP2C19 inhibition | - | 0.9287 | 92.87% |
| CYP2D6 inhibition | - | 0.9086 | 90.86% |
| CYP1A2 inhibition | - | 0.8841 | 88.41% |
| CYP2C8 inhibition | + | 0.6295 | 62.95% |
| CYP inhibitory promiscuity | - | 0.6447 | 64.47% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.4489 | 44.89% |
| Eye corrosion | - | 0.9851 | 98.51% |
| Eye irritation | - | 0.8934 | 89.34% |
| Skin irritation | - | 0.7420 | 74.20% |
| Skin corrosion | - | 0.9626 | 96.26% |
| Ames mutagenesis | + | 0.6426 | 64.26% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5452 | 54.52% |
| Micronuclear | + | 0.8400 | 84.00% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | - | 0.9373 | 93.73% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.8194 | 81.94% |
| Acute Oral Toxicity (c) | III | 0.5274 | 52.74% |
| Estrogen receptor binding | + | 0.7891 | 78.91% |
| Androgen receptor binding | + | 0.6863 | 68.63% |
| Thyroid receptor binding | + | 0.5933 | 59.33% |
| Glucocorticoid receptor binding | + | 0.7316 | 73.16% |
| Aromatase binding | + | 0.5709 | 57.09% |
| PPAR gamma | + | 0.7078 | 70.78% |
| Honey bee toxicity | - | 0.8176 | 81.76% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.8936 | 89.36% |
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 | 99.26% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.38% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.54% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.30% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.04% | 94.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 91.63% | 98.75% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.47% | 99.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.41% | 94.73% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 88.16% | 99.15% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.74% | 86.33% |
| CHEMBL2146302 | O94925 | Glutaminase kidney isoform, mitochondrial | 84.49% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.52% | 95.89% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.22% | 92.94% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 80.63% | 93.31% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 80.36% | 96.00% |
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 | 53801 |
| LOTUS | LTS0084013 |
| wikiData | Q76003392 |