Petunidin 3-rutinoside
| Internal ID | e7699b2f-5687-44b1-9cd2-6590012fed82 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Anthocyanins > Anthocyanidin-3-O-glycosides |
| IUPAC Name | (2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol |
| SMILES (Canonical) | CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC4=C(C=C(C=C4[O+]=C3C5=CC(=C(C(=C5)OC)O)O)O)O)O)O)O)O)O)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=CC4=C(C=C(C=C4[O+]=C3C5=CC(=C(C(=C5)OC)O)O)O)O)O)O)O)O)O)O |
| InChI | InChI=1S/C28H32O16/c1-9-19(32)22(35)24(37)27(41-9)40-8-18-21(34)23(36)25(38)28(44-18)43-17-7-12-13(30)5-11(29)6-15(12)42-26(17)10-3-14(31)20(33)16(4-10)39-2/h3-7,9,18-19,21-25,27-28,32,34-38H,8H2,1-2H3,(H3-,29,30,31,33)/p+1/t9-,18+,19-,21+,22+,23-,24+,25+,27+,28+/m0/s1 |
| InChI Key | IWTWNQZWPPSSQB-MTUZZJJTSA-O |
| Popularity | 0 references in papers |
| Molecular Formula | C28H33O16+ |
| Molecular Weight | 625.60 g/mol |
| Exact Mass | 625.17685996 g/mol |
| Topological Polar Surface Area (TPSA) | 249.00 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | -0.76 |
| H-Bond Acceptor | 15 |
| H-Bond Donor | 10 |
| Rotatable Bonds | 7 |
| Petunidin 3-O-rutinoside |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.8034 | 80.34% |
| Caco-2 | - | 0.9175 | 91.75% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.5196 | 51.96% |
| OATP2B1 inhibitior | - | 0.5791 | 57.91% |
| OATP1B1 inhibitior | + | 0.8607 | 86.07% |
| OATP1B3 inhibitior | + | 0.9528 | 95.28% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.7337 | 73.37% |
| P-glycoprotein inhibitior | - | 0.5791 | 57.91% |
| P-glycoprotein substrate | + | 0.5569 | 55.69% |
| CYP3A4 substrate | + | 0.6256 | 62.56% |
| CYP2C9 substrate | - | 0.8099 | 80.99% |
| CYP2D6 substrate | - | 0.8153 | 81.53% |
| CYP3A4 inhibition | - | 0.9289 | 92.89% |
| CYP2C9 inhibition | - | 0.8786 | 87.86% |
| CYP2C19 inhibition | - | 0.8242 | 82.42% |
| CYP2D6 inhibition | - | 0.8823 | 88.23% |
| CYP1A2 inhibition | - | 0.8687 | 86.87% |
| CYP2C8 inhibition | + | 0.8059 | 80.59% |
| CYP inhibitory promiscuity | - | 0.6898 | 68.98% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6451 | 64.51% |
| Eye corrosion | - | 0.9885 | 98.85% |
| Eye irritation | - | 0.9083 | 90.83% |
| Skin irritation | - | 0.8253 | 82.53% |
| Skin corrosion | - | 0.9515 | 95.15% |
| Ames mutagenesis | - | 0.5961 | 59.61% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7077 | 70.77% |
| Micronuclear | + | 0.7318 | 73.18% |
| Hepatotoxicity | - | 0.7500 | 75.00% |
| skin sensitisation | - | 0.9334 | 93.34% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | - | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.9276 | 92.76% |
| Acute Oral Toxicity (c) | III | 0.6716 | 67.16% |
| Estrogen receptor binding | + | 0.8097 | 80.97% |
| Androgen receptor binding | - | 0.5283 | 52.83% |
| Thyroid receptor binding | + | 0.5630 | 56.30% |
| Glucocorticoid receptor binding | + | 0.6090 | 60.90% |
| Aromatase binding | + | 0.6467 | 64.67% |
| PPAR gamma | + | 0.7263 | 72.63% |
| Honey bee toxicity | - | 0.7946 | 79.46% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6149 | 61.49% |
| Fish aquatic toxicity | + | 0.7953 | 79.53% |
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 | 99.50% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.34% | 96.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 96.13% | 94.00% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 95.21% | 97.36% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 94.47% | 92.94% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.07% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.73% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.45% | 99.17% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 90.36% | 91.49% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 89.74% | 89.62% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.10% | 98.95% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 86.85% | 99.15% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.65% | 94.75% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.82% | 92.62% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.77% | 96.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.10% | 94.73% |
| CHEMBL3194 | P02766 | Transthyretin | 84.69% | 90.71% |
| CHEMBL5925 | P22413 | Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 | 82.70% | 92.38% |
| CHEMBL4355 | O14976 | Serine/threonine-protein kinase GAK | 81.10% | 89.32% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.09% | 95.56% |
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compound!
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