(3R)-3-hydroxy-3-methyl-5-oxo-5-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(5-hydroxy-6,8-dimethyl-4-oxo-2-phenylchromen-7-yl)oxyoxan-2-yl]methoxy]pentanoic acid
| Internal ID | c5fe3b0f-ce7f-4a0e-a05d-f552aae3d5ae |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides |
| IUPAC Name | (3R)-3-hydroxy-3-methyl-5-oxo-5-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(5-hydroxy-6,8-dimethyl-4-oxo-2-phenylchromen-7-yl)oxyoxan-2-yl]methoxy]pentanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H32O13/c1-13-22(34)21-16(30)9-17(15-7-5-4-6-8-15)40-27(21)14(2)26(13)42-28-25(37)24(36)23(35)18(41-28)12-39-20(33)11-29(3,38)10-19(31)32/h4-9,18,23-25,28,34-38H,10-12H2,1-3H3,(H,31,32)/t18-,23-,24+,25-,28+,29-/m1/s1 |
| InChI Key | KMYUBNLNPRIIHP-UFQGYGRQSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C29H32O13 |
| Molecular Weight | 588.60 g/mol |
| Exact Mass | 588.18429107 g/mol |
| Topological Polar Surface Area (TPSA) | 210.00 Ų |
| XlogP | 1.00 |
| Atomic LogP (AlogP) | 1.13 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of (3R)-3-hydroxy-3-methyl-5-oxo-5-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(5-hydroxy-6,8-dimethyl-4-oxo-2-phenylchromen-7-yl)oxyoxan-2-yl]methoxy]pentanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/af58e360-85ac-11ee-98be-0367b15be56b.jpg "2D Structure of (3R)-3-hydroxy-3-methyl-5-oxo-5-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(5-hydroxy-6,8-dimethyl-4-oxo-2-phenylchromen-7-yl)oxyoxan-2-yl]methoxy]pentanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6474 | 64.74% |
| Caco-2 | - | 0.8656 | 86.56% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.6702 | 67.02% |
| OATP2B1 inhibitior | - | 0.5737 | 57.37% |
| OATP1B1 inhibitior | + | 0.7863 | 78.63% |
| OATP1B3 inhibitior | + | 0.9083 | 90.83% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.6563 | 65.63% |
| P-glycoprotein inhibitior | + | 0.6544 | 65.44% |
| P-glycoprotein substrate | - | 0.6492 | 64.92% |
| CYP3A4 substrate | + | 0.6664 | 66.64% |
| CYP2C9 substrate | + | 0.5580 | 55.80% |
| CYP2D6 substrate | - | 0.8776 | 87.76% |
| CYP3A4 inhibition | - | 0.8826 | 88.26% |
| CYP2C9 inhibition | - | 0.9445 | 94.45% |
| CYP2C19 inhibition | - | 0.9338 | 93.38% |
| CYP2D6 inhibition | - | 0.9509 | 95.09% |
| CYP1A2 inhibition | - | 0.8457 | 84.57% |
| CYP2C8 inhibition | + | 0.7480 | 74.80% |
| CYP inhibitory promiscuity | - | 0.9426 | 94.26% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6229 | 62.29% |
| Eye corrosion | - | 0.9915 | 99.15% |
| Eye irritation | - | 0.9270 | 92.70% |
| Skin irritation | - | 0.8261 | 82.61% |
| Skin corrosion | - | 0.9497 | 94.97% |
| Ames mutagenesis | + | 0.5336 | 53.36% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4048 | 40.48% |
| Micronuclear | + | 0.5800 | 58.00% |
| Hepatotoxicity | - | 0.7051 | 70.51% |
| skin sensitisation | - | 0.9201 | 92.01% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.9586 | 95.86% |
| Acute Oral Toxicity (c) | III | 0.5538 | 55.38% |
| Estrogen receptor binding | + | 0.8344 | 83.44% |
| Androgen receptor binding | + | 0.7257 | 72.57% |
| Thyroid receptor binding | - | 0.4871 | 48.71% |
| Glucocorticoid receptor binding | + | 0.7856 | 78.56% |
| Aromatase binding | + | 0.7064 | 70.64% |
| PPAR gamma | + | 0.7119 | 71.19% |
| Honey bee toxicity | - | 0.7681 | 76.81% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9807 | 98.07% |
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 | 99.43% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.95% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.96% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.65% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.76% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.64% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.51% | 94.00% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 92.19% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.55% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.37% | 99.17% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 88.19% | 83.57% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 88.03% | 99.15% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 86.20% | 95.64% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.82% | 99.23% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.40% | 95.50% |
| CHEMBL5028 | O14672 | ADAM10 | 82.62% | 97.50% |
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 | 162906160 |
| LOTUS | LTS0031815 |
| wikiData | Q105143270 |