Petunidin 3-(p-coumaroylrutinoside) 5-glucoside
| Internal ID | bee0b40d-0dc2-4b12-9f41-258a595a9ae9 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Anthocyanins > Anthocyanidin-5-O-glycosides |
| IUPAC Name | [(2S,3R,4S,5R,6R)-6-[[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxy-5-methoxyphenyl)-7-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-2-methyloxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate |
| SMILES (Canonical) | CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C([O+]=C4C=C(C=C(C4=C3)OC5C(C(C(C(O5)CO)O)O)O)O)C6=CC(=C(C(=C6)OC)O)O)O)O)O)O)O)OC(=O)C=CC7=CC=C(C=C7)O |
| SMILES (Isomeric) | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C([O+]=C4C=C(C=C(C4=C3)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)C6=CC(=C(C(=C6)OC)O)O)O)O)O)O)O)OC(=O)C=CC7=CC=C(C=C7)O |
| InChI | InChI=1S/C43H48O23/c1-16-39(66-29(48)8-5-17-3-6-19(45)7-4-17)35(54)38(57)41(60-16)59-15-28-32(51)34(53)37(56)43(65-28)63-26-13-21-23(61-40(26)18-9-22(47)30(49)25(10-18)58-2)11-20(46)12-24(21)62-42-36(55)33(52)31(50)27(14-44)64-42/h3-13,16,27-28,31-39,41-44,50-57H,14-15H2,1-2H3,(H3-,45,46,47,48,49)/p+1/t16-,27+,28+,31+,32+,33-,34-,35-,36+,37+,38+,39-,41+,42+,43+/m0/s1 |
| InChI Key | BXEZTCOKOLHMKY-PJUZUSDESA-O |
| Popularity | 0 references in papers |
| Molecular Formula | C43H49O23+ |
| Molecular Weight | 933.80 g/mol |
| Exact Mass | 933.26646281 g/mol |
| Topological Polar Surface Area (TPSA) | 355.00 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | -1.31 |
| H-Bond Acceptor | 22 |
| H-Bond Donor | 13 |
| Rotatable Bonds | 13 |
| 3-[[6-O-[4-O-[3-(4-Hydroxyphenyl)-1-oxo-2-propenyl]-alpha-L-rhamnopyranosyl]-beta-D-glucopyranosyl]oxy]-2-(3,4-dihydroxy-5-methoxyphenyl)-5-(beta-D-glucopyranosyloxy)-7-hydroxy-1-benzopyrylium |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.7097 | 70.97% |
| Caco-2 | - | 0.8750 | 87.50% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.8286 | 82.86% |
| Subcellular localzation | Nucleus | 0.4435 | 44.35% |
| OATP2B1 inhibitior | - | 0.7183 | 71.83% |
| OATP1B1 inhibitior | + | 0.8292 | 82.92% |
| OATP1B3 inhibitior | + | 0.9733 | 97.33% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.7362 | 73.62% |
| P-glycoprotein inhibitior | + | 0.7142 | 71.42% |
| P-glycoprotein substrate | + | 0.6638 | 66.38% |
| CYP3A4 substrate | + | 0.6948 | 69.48% |
| CYP2C9 substrate | - | 0.8071 | 80.71% |
| CYP2D6 substrate | - | 0.8617 | 86.17% |
| CYP3A4 inhibition | - | 0.9351 | 93.51% |
| CYP2C9 inhibition | - | 0.9071 | 90.71% |
| CYP2C19 inhibition | - | 0.8674 | 86.74% |
| CYP2D6 inhibition | - | 0.9170 | 91.70% |
| CYP1A2 inhibition | - | 0.9085 | 90.85% |
| CYP2C8 inhibition | + | 0.8759 | 87.59% |
| CYP inhibitory promiscuity | - | 0.6676 | 66.76% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6697 | 66.97% |
| Eye corrosion | - | 0.9887 | 98.87% |
| Eye irritation | - | 0.9031 | 90.31% |
| Skin irritation | - | 0.8261 | 82.61% |
| Skin corrosion | - | 0.9516 | 95.16% |
| Ames mutagenesis | - | 0.5737 | 57.37% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8145 | 81.45% |
| Micronuclear | + | 0.6733 | 67.33% |
| Hepatotoxicity | - | 0.7625 | 76.25% |
| skin sensitisation | - | 0.8966 | 89.66% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.9390 | 93.90% |
| Acute Oral Toxicity (c) | III | 0.6468 | 64.68% |
| Estrogen receptor binding | + | 0.8026 | 80.26% |
| Androgen receptor binding | + | 0.5702 | 57.02% |
| Thyroid receptor binding | + | 0.5616 | 56.16% |
| Glucocorticoid receptor binding | + | 0.7049 | 70.49% |
| Aromatase binding | + | 0.6173 | 61.73% |
| PPAR gamma | + | 0.7628 | 76.28% |
| Honey bee toxicity | - | 0.7003 | 70.03% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.8607 | 86.07% |
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 | 99.70% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 98.01% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.62% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 97.49% | 89.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 97.33% | 96.00% |
| CHEMBL3194 | P02766 | Transthyretin | 95.21% | 90.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.57% | 99.17% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 93.51% | 97.36% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.44% | 95.56% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 91.15% | 92.94% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 89.92% | 89.62% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.21% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.00% | 85.14% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.75% | 94.73% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.39% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.72% | 97.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.29% | 94.00% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 85.74% | 97.31% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.38% | 99.15% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.47% | 95.50% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.68% | 92.62% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.94% | 90.00% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 82.66% | 86.92% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 82.10% | 91.71% |
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compound!
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