Pyranomalvidin
| Internal ID | f8618c82-36a1-44cf-9363-3efc2f88cabc |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides |
| IUPAC Name | [3-(4-hydroxy-3,5-dimethoxyphenyl)-7-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,9-pentaen-11-ylidene]oxidanium |
| SMILES (Canonical) | CC1=CC2=C3C(=CC(=[OH+])C=C3OC(=C2OC4C(C(C(C(O4)CO)O)O)O)C5=CC(=C(C(=C5)OC)O)OC)O1 |
| SMILES (Isomeric) | CC1=CC2=C3C(=CC(=[OH+])C=C3OC(=C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C5=CC(=C(C(=C5)OC)O)OC)O1 |
| InChI | InChI=1S/C26H26O12/c1-10-4-13-19-14(35-10)7-12(28)8-15(19)36-24(11-5-16(33-2)20(29)17(6-11)34-3)25(13)38-26-23(32)22(31)21(30)18(9-27)37-26/h4-8,18,21-23,26-27,29-32H,9H2,1-3H3/p+1/t18-,21-,22+,23-,26+/m1/s1 |
| InChI Key | OGFLORSBABOQHY-BKBOFEOXSA-O |
| Popularity | 0 references in papers |
| Molecular Formula | C26H27O12+ |
| Molecular Weight | 531.50 g/mol |
| Exact Mass | 531.15025129 g/mol |
| Topological Polar Surface Area (TPSA) | 158.00 Ų |
| XlogP | -0.50 |
| Atomic LogP (AlogP) | 1.06 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.7614 | 76.14% |
| Caco-2 | - | 0.8288 | 82.88% |
| Blood Brain Barrier | - | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.4748 | 47.48% |
| OATP2B1 inhibitior | - | 0.8461 | 84.61% |
| OATP1B1 inhibitior | + | 0.8704 | 87.04% |
| OATP1B3 inhibitior | + | 0.9389 | 93.89% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.9235 | 92.35% |
| P-glycoprotein inhibitior | - | 0.4356 | 43.56% |
| P-glycoprotein substrate | - | 0.5192 | 51.92% |
| CYP3A4 substrate | + | 0.6280 | 62.80% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8291 | 82.91% |
| CYP3A4 inhibition | - | 0.9584 | 95.84% |
| CYP2C9 inhibition | - | 0.9382 | 93.82% |
| CYP2C19 inhibition | - | 0.9330 | 93.30% |
| CYP2D6 inhibition | - | 0.9420 | 94.20% |
| CYP1A2 inhibition | - | 0.8958 | 89.58% |
| CYP2C8 inhibition | + | 0.7454 | 74.54% |
| CYP inhibitory promiscuity | - | 0.8026 | 80.26% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6927 | 69.27% |
| Eye corrosion | - | 0.9887 | 98.87% |
| Eye irritation | - | 0.9109 | 91.09% |
| Skin irritation | - | 0.8330 | 83.30% |
| Skin corrosion | - | 0.9593 | 95.93% |
| Ames mutagenesis | + | 0.5172 | 51.72% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7385 | 73.85% |
| Micronuclear | + | 0.6533 | 65.33% |
| Hepatotoxicity | - | 0.6625 | 66.25% |
| skin sensitisation | - | 0.9381 | 93.81% |
| Respiratory toxicity | - | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | - | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.9097 | 90.97% |
| Acute Oral Toxicity (c) | III | 0.6574 | 65.74% |
| Estrogen receptor binding | + | 0.8085 | 80.85% |
| Androgen receptor binding | + | 0.7024 | 70.24% |
| Thyroid receptor binding | + | 0.5224 | 52.24% |
| Glucocorticoid receptor binding | + | 0.8240 | 82.40% |
| Aromatase binding | + | 0.6006 | 60.06% |
| PPAR gamma | + | 0.6973 | 69.73% |
| Honey bee toxicity | - | 0.7829 | 78.29% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.7300 | 73.00% |
| Fish aquatic toxicity | + | 0.7625 | 76.25% |
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 | 98.56% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 96.61% | 94.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.64% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.60% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.61% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.57% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.64% | 94.73% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 89.07% | 97.36% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.70% | 98.95% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 88.50% | 96.21% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.62% | 96.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.24% | 86.33% |
| CHEMBL4306 | P22460 | Voltage-gated potassium channel subunit Kv1.5 | 85.71% | 94.03% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.74% | 92.94% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.22% | 92.62% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 82.35% | 86.92% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 81.25% | 89.62% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 81.13% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.98% | 95.56% |
| CHEMBL1873 | P00750 | Tissue-type plasminogen activator | 80.20% | 93.33% |
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compound!
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