4-[3,4-Dihydroxy-5-(1-hydroxyethyl)oxolan-2-yl]-1-hydroxy-8-(1-hydroxyethyl)-10,12-dimethoxynaphtho[1,2-c]isochromen-6-one
| Internal ID | 7aa32afc-94db-4bcf-a38c-bdee2586462c |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
| IUPAC Name | 4-[3,4-dihydroxy-5-(1-hydroxyethyl)oxolan-2-yl]-1-hydroxy-8-(1-hydroxyethyl)-10,12-dimethoxynaphtho[1,2-c]isochromen-6-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H28O10/c1-10(28)12-7-15-19(17(8-12)34-3)14-9-18(35-4)21-16(30)6-5-13(20(21)25(14)37-27(15)33)26-23(32)22(31)24(36-26)11(2)29/h5-11,22-24,26,28-32H,1-4H3 |
| InChI Key | JPMKTKIRMASOIN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H28O10 |
| Molecular Weight | 512.50 g/mol |
| Exact Mass | 512.16824709 g/mol |
| Topological Polar Surface Area (TPSA) | 155.00 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 2.42 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 4-[3,4-Dihydroxy-5-(1-hydroxyethyl)oxolan-2-yl]-1-hydroxy-8-(1-hydroxyethyl)-10,12-dimethoxynaphtho[1,2-c]isochromen-6-one](https://plantaedb.com/storage/docs/compounds/2023/11/75690ce0-86bb-11ee-9de1-3b798e77277e.jpg "2D Structure of 4-[3,4-Dihydroxy-5-(1-hydroxyethyl)oxolan-2-yl]-1-hydroxy-8-(1-hydroxyethyl)-10,12-dimethoxynaphtho[1,2-c]isochromen-6-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8409 | 84.09% |
| Caco-2 | - | 0.8080 | 80.80% |
| Blood Brain Barrier | - | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.6895 | 68.95% |
| OATP2B1 inhibitior | - | 0.7064 | 70.64% |
| OATP1B1 inhibitior | + | 0.9122 | 91.22% |
| OATP1B3 inhibitior | - | 0.2192 | 21.92% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.7479 | 74.79% |
| P-glycoprotein inhibitior | + | 0.5935 | 59.35% |
| P-glycoprotein substrate | - | 0.5259 | 52.59% |
| CYP3A4 substrate | + | 0.6289 | 62.89% |
| CYP2C9 substrate | - | 0.8186 | 81.86% |
| CYP2D6 substrate | - | 0.8244 | 82.44% |
| CYP3A4 inhibition | + | 0.6787 | 67.87% |
| CYP2C9 inhibition | - | 0.8955 | 89.55% |
| CYP2C19 inhibition | - | 0.7065 | 70.65% |
| CYP2D6 inhibition | - | 0.7185 | 71.85% |
| CYP1A2 inhibition | - | 0.8025 | 80.25% |
| CYP2C8 inhibition | + | 0.4807 | 48.07% |
| CYP inhibitory promiscuity | + | 0.6083 | 60.83% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Danger | 0.4431 | 44.31% |
| Eye corrosion | - | 0.9865 | 98.65% |
| Eye irritation | - | 0.8962 | 89.62% |
| Skin irritation | - | 0.7585 | 75.85% |
| Skin corrosion | - | 0.9609 | 96.09% |
| Ames mutagenesis | + | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5731 | 57.31% |
| Micronuclear | + | 0.8400 | 84.00% |
| Hepatotoxicity | - | 0.5625 | 56.25% |
| skin sensitisation | - | 0.9068 | 90.68% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | - | 0.8064 | 80.64% |
| Acute Oral Toxicity (c) | III | 0.4514 | 45.14% |
| Estrogen receptor binding | + | 0.7582 | 75.82% |
| Androgen receptor binding | + | 0.6765 | 67.65% |
| Thyroid receptor binding | + | 0.5963 | 59.63% |
| Glucocorticoid receptor binding | + | 0.7645 | 76.45% |
| Aromatase binding | + | 0.5236 | 52.36% |
| PPAR gamma | + | 0.6765 | 67.65% |
| Honey bee toxicity | - | 0.7550 | 75.50% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9208 | 92.08% |
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 | 99.54% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.12% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.64% | 95.56% |
| CHEMBL2535 | P11166 | Glucose transporter | 95.51% | 98.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.36% | 89.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 94.47% | 99.15% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.04% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.46% | 95.89% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.24% | 94.73% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.53% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.36% | 86.33% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 87.75% | 93.31% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.11% | 99.23% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.31% | 92.62% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.15% | 85.14% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 85.45% | 100.00% |
| CHEMBL2146302 | O94925 | Glutaminase kidney isoform, mitochondrial | 84.58% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.48% | 90.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.18% | 99.17% |
| CHEMBL4306 | P22460 | Voltage-gated potassium channel subunit Kv1.5 | 80.06% | 94.03% |
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compound!
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| PubChem | 77985442 |
| LOTUS | LTS0182515 |
| wikiData | Q104169761 |