3-Hydroxy-3-methyl-5-oxo-5-[[3,4,5-trihydroxy-6-[[5-hydroxy-2-(4-methoxyphenyl)-6,8-dimethyl-4-oxo-2,3-dihydrochromen-7-yl]oxy]oxan-2-yl]methoxy]pentanoic acid
| Internal ID | dbdacf4d-bb97-42c7-8c7b-94e16a856845 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides |
| IUPAC Name | 3-hydroxy-3-methyl-5-oxo-5-[[3,4,5-trihydroxy-6-[[5-hydroxy-2-(4-methoxyphenyl)-6,8-dimethyl-4-oxo-2,3-dihydrochromen-7-yl]oxy]oxan-2-yl]methoxy]pentanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H36O14/c1-13-23(35)22-17(31)9-18(15-5-7-16(40-4)8-6-15)42-28(22)14(2)27(13)44-29-26(38)25(37)24(36)19(43-29)12-41-21(34)11-30(3,39)10-20(32)33/h5-8,18-19,24-26,29,35-39H,9-12H2,1-4H3,(H,32,33) |
| InChI Key | SMLRKPPCBXFZQW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H36O14 |
| Molecular Weight | 620.60 g/mol |
| Exact Mass | 620.21050582 g/mol |
| Topological Polar Surface Area (TPSA) | 219.00 Ų |
| XlogP | 0.70 |
| Atomic LogP (AlogP) | 1.07 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
![2D Structure of 3-Hydroxy-3-methyl-5-oxo-5-[[3,4,5-trihydroxy-6-[[5-hydroxy-2-(4-methoxyphenyl)-6,8-dimethyl-4-oxo-2,3-dihydrochromen-7-yl]oxy]oxan-2-yl]methoxy]pentanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/da92b040-844d-11ee-88dc-172815fcf4a6.jpg "2D Structure of 3-Hydroxy-3-methyl-5-oxo-5-[[3,4,5-trihydroxy-6-[[5-hydroxy-2-(4-methoxyphenyl)-6,8-dimethyl-4-oxo-2,3-dihydrochromen-7-yl]oxy]oxan-2-yl]methoxy]pentanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6402 | 64.02% |
| Caco-2 | - | 0.8605 | 86.05% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.7857 | 78.57% |
| Subcellular localzation | Mitochondria | 0.5965 | 59.65% |
| OATP2B1 inhibitior | - | 0.5834 | 58.34% |
| OATP1B1 inhibitior | + | 0.8075 | 80.75% |
| OATP1B3 inhibitior | + | 0.9263 | 92.63% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.7078 | 70.78% |
| P-glycoprotein inhibitior | + | 0.6765 | 67.65% |
| P-glycoprotein substrate | - | 0.6266 | 62.66% |
| CYP3A4 substrate | + | 0.6933 | 69.33% |
| CYP2C9 substrate | - | 0.8250 | 82.50% |
| CYP2D6 substrate | - | 0.8742 | 87.42% |
| CYP3A4 inhibition | - | 0.8520 | 85.20% |
| CYP2C9 inhibition | - | 0.9479 | 94.79% |
| CYP2C19 inhibition | - | 0.9394 | 93.94% |
| CYP2D6 inhibition | - | 0.9392 | 93.92% |
| CYP1A2 inhibition | - | 0.8684 | 86.84% |
| CYP2C8 inhibition | + | 0.6345 | 63.45% |
| CYP inhibitory promiscuity | - | 0.9490 | 94.90% |
| UGT catelyzed | + | 0.5362 | 53.62% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6153 | 61.53% |
| Eye corrosion | - | 0.9901 | 99.01% |
| Eye irritation | - | 0.9228 | 92.28% |
| Skin irritation | - | 0.8283 | 82.83% |
| Skin corrosion | - | 0.9489 | 94.89% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6965 | 69.65% |
| Micronuclear | + | 0.5900 | 59.00% |
| Hepatotoxicity | - | 0.6195 | 61.95% |
| skin sensitisation | - | 0.9217 | 92.17% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.9373 | 93.73% |
| Acute Oral Toxicity (c) | III | 0.5667 | 56.67% |
| Estrogen receptor binding | + | 0.8347 | 83.47% |
| Androgen receptor binding | + | 0.5475 | 54.75% |
| Thyroid receptor binding | - | 0.4909 | 49.09% |
| Glucocorticoid receptor binding | + | 0.7462 | 74.62% |
| Aromatase binding | + | 0.7111 | 71.11% |
| PPAR gamma | + | 0.6965 | 69.65% |
| Honey bee toxicity | - | 0.8052 | 80.52% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.9628 | 96.28% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 99.52% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.02% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.49% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.20% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.68% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.71% | 97.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.55% | 94.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 89.96% | 99.15% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 89.79% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.95% | 99.17% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 88.25% | 95.64% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.38% | 99.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.20% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.14% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.57% | 86.33% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.19% | 92.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.80% | 95.89% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.06% | 90.00% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 81.32% | 97.36% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 53463456 |
| LOTUS | LTS0047542 |
| wikiData | Q105256004 |