7-O-Methylvitexin 2''-O-beta-L-rhamnoside
| Internal ID | 3aee58b5-d5f6-461c-ae8a-569ec428b437 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid C-glycosides > Flavonoid 8-C-glycosides |
| IUPAC Name | 8-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-one |
| SMILES (Canonical) | CC1C(C(C(C(O1)OC2C(C(C(OC2C3=C(C=C(C4=C3OC(=CC4=O)C5=CC=C(C=C5)O)O)OC)CO)O)O)O)O)O |
| SMILES (Isomeric) | C[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2C3=C(C=C(C4=C3OC(=CC4=O)C5=CC=C(C=C5)O)O)OC)CO)O)O)O)O)O |
| InChI | InChI=1S/C28H32O14/c1-10-20(33)22(35)24(37)28(39-10)42-27-23(36)21(34)17(9-29)41-26(27)19-16(38-2)8-14(32)18-13(31)7-15(40-25(18)19)11-3-5-12(30)6-4-11/h3-8,10,17,20-24,26-30,32-37H,9H2,1-2H3/t10-,17+,20-,21+,22+,23-,24+,26-,27+,28+/m0/s1 |
| InChI Key | HFUYHHROXLKXRR-FKTIEMRLSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C28H32O14 |
| Molecular Weight | 592.50 g/mol |
| Exact Mass | 592.17920569 g/mol |
| Topological Polar Surface Area (TPSA) | 225.00 Ų |
| XlogP | -0.60 |
| Atomic LogP (AlogP) | -0.75 |
| H-Bond Acceptor | 14 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 6 |
| CHEBI:82684 |
| isoswertisin 2''-O-beta-L-rhamnoside |
| 2''-alpha-rhamnopyranosyl-7-O-methylvitexin |
| Q27156206 |
| (1S)-1,5-anhydro-2-O-(6-deoxy-beta-L-mannopyranosyl)-1-[5,7-dihydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxo-4H-chromen-8-yl]-D-glucitol |
| (1S)-1,5-anhydro-2-O-(beta-L-rhamnopyranosyl)-1-[5,7-dihydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxo-4H-chromen-8-yl]-D-glucitol |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5074 | 50.74% |
| Caco-2 | - | 0.8942 | 89.42% |
| Blood Brain Barrier | - | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.8714 | 87.14% |
| Subcellular localzation | Mitochondria | 0.6238 | 62.38% |
| OATP2B1 inhibitior | - | 0.7097 | 70.97% |
| OATP1B1 inhibitior | + | 0.8448 | 84.48% |
| OATP1B3 inhibitior | + | 0.9678 | 96.78% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.9080 | 90.80% |
| P-glycoprotein inhibitior | - | 0.6154 | 61.54% |
| P-glycoprotein substrate | + | 0.5114 | 51.14% |
| CYP3A4 substrate | + | 0.6469 | 64.69% |
| CYP2C9 substrate | - | 0.8555 | 85.55% |
| CYP2D6 substrate | - | 0.8543 | 85.43% |
| CYP3A4 inhibition | - | 0.8862 | 88.62% |
| CYP2C9 inhibition | - | 0.9258 | 92.58% |
| CYP2C19 inhibition | - | 0.9329 | 93.29% |
| CYP2D6 inhibition | - | 0.9457 | 94.57% |
| CYP1A2 inhibition | - | 0.9089 | 90.89% |
| CYP2C8 inhibition | + | 0.7253 | 72.53% |
| CYP inhibitory promiscuity | - | 0.7195 | 71.95% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.7238 | 72.38% |
| Eye corrosion | - | 0.9897 | 98.97% |
| Eye irritation | - | 0.9267 | 92.67% |
| Skin irritation | - | 0.8305 | 83.05% |
| Skin corrosion | - | 0.9609 | 96.09% |
| Ames mutagenesis | + | 0.5799 | 57.99% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4227 | 42.27% |
| Micronuclear | + | 0.6733 | 67.33% |
| Hepatotoxicity | - | 0.8000 | 80.00% |
| skin sensitisation | - | 0.9389 | 93.89% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | - | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.8093 | 80.93% |
| Acute Oral Toxicity (c) | III | 0.6799 | 67.99% |
| Estrogen receptor binding | + | 0.7958 | 79.58% |
| Androgen receptor binding | + | 0.7538 | 75.38% |
| Thyroid receptor binding | + | 0.5656 | 56.56% |
| Glucocorticoid receptor binding | + | 0.6855 | 68.55% |
| Aromatase binding | + | 0.5857 | 58.57% |
| PPAR gamma | + | 0.7519 | 75.19% |
| Honey bee toxicity | - | 0.6644 | 66.44% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.7522 | 75.22% |
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 | 99.20% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 97.45% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.29% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.76% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.63% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.54% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.44% | 99.17% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 89.04% | 86.92% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 88.02% | 97.36% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.50% | 85.14% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 86.13% | 96.21% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.84% | 95.89% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.82% | 94.73% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.70% | 99.15% |
| CHEMBL3194 | P02766 | Transthyretin | 84.46% | 90.71% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.04% | 97.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.64% | 96.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.29% | 95.89% |
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compound!
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