Pyranocyanin D
| Internal ID | bb960d38-a92f-46a6-bf1f-39798f934dcd |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides |
| IUPAC Name | [3-(3,4-dihydroxyphenyl)-7-(4-hydroxyphenyl)-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) | C1=CC(=CC=C1C2=CC3=C4C(=CC(=[OH+])C=C4OC(=C3OC5C(C(C(C(O5)CO)O)O)O)C6=CC(=C(C=C6)O)O)O2)O |
| SMILES (Isomeric) | C1=CC(=CC=C1C2=CC3=C4C(=CC(=[OH+])C=C4OC(=C3O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C6=CC(=C(C=C6)O)O)O2)O |
| InChI | InChI=1S/C29H24O12/c30-11-22-24(35)25(36)26(37)29(40-22)41-28-16-10-19(12-1-4-14(31)5-2-12)38-20-8-15(32)9-21(23(16)20)39-27(28)13-3-6-17(33)18(34)7-13/h1-10,22,24-26,29-31,33-37H,11H2/p+1/t22-,24-,25+,26-,29+/m1/s1 |
| InChI Key | TYEBLSULWRAEGW-VMQCTCBBSA-O |
| Popularity | 0 references in papers |
| Molecular Formula | C29H25O12+ |
| Molecular Weight | 565.50 g/mol |
| Exact Mass | 565.13460123 g/mol |
| Topological Polar Surface Area (TPSA) | 180.00 Ų |
| XlogP | 0.10 |
| Atomic LogP (AlogP) | 1.81 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.7430 | 74.30% |
| Caco-2 | - | 0.9333 | 93.33% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.4850 | 48.50% |
| OATP2B1 inhibitior | + | 0.5833 | 58.33% |
| OATP1B1 inhibitior | + | 0.9027 | 90.27% |
| OATP1B3 inhibitior | + | 0.9212 | 92.12% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.7512 | 75.12% |
| P-glycoprotein inhibitior | + | 0.6082 | 60.82% |
| P-glycoprotein substrate | - | 0.6309 | 63.09% |
| CYP3A4 substrate | + | 0.6374 | 63.74% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8359 | 83.59% |
| CYP3A4 inhibition | - | 0.9420 | 94.20% |
| CYP2C9 inhibition | - | 0.9279 | 92.79% |
| CYP2C19 inhibition | - | 0.9152 | 91.52% |
| CYP2D6 inhibition | - | 0.9411 | 94.11% |
| CYP1A2 inhibition | - | 0.8886 | 88.86% |
| CYP2C8 inhibition | + | 0.8891 | 88.91% |
| CYP inhibitory promiscuity | - | 0.8208 | 82.08% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.7022 | 70.22% |
| Eye corrosion | - | 0.9918 | 99.18% |
| Eye irritation | - | 0.8911 | 89.11% |
| Skin irritation | - | 0.7991 | 79.91% |
| Skin corrosion | - | 0.9646 | 96.46% |
| Ames mutagenesis | + | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7385 | 73.85% |
| Micronuclear | + | 0.6633 | 66.33% |
| Hepatotoxicity | - | 0.7446 | 74.46% |
| skin sensitisation | - | 0.9091 | 90.91% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.9023 | 90.23% |
| Acute Oral Toxicity (c) | III | 0.4262 | 42.62% |
| Estrogen receptor binding | + | 0.8151 | 81.51% |
| Androgen receptor binding | + | 0.8243 | 82.43% |
| Thyroid receptor binding | + | 0.5839 | 58.39% |
| Glucocorticoid receptor binding | + | 0.6497 | 64.97% |
| Aromatase binding | + | 0.5277 | 52.77% |
| PPAR gamma | + | 0.7341 | 73.41% |
| Honey bee toxicity | - | 0.6608 | 66.08% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6250 | 62.50% |
| Fish aquatic toxicity | + | 0.8227 | 82.27% |
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 | 99.67% | 91.11% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 96.67% | 98.35% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 95.79% | 99.15% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.49% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.43% | 94.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.62% | 94.45% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 92.51% | 95.78% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 92.14% | 91.71% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.89% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.88% | 97.09% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 89.26% | 95.83% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.10% | 99.17% |
| CHEMBL3194 | P02766 | Transthyretin | 87.81% | 90.71% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 86.87% | 86.92% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 85.44% | 97.28% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.99% | 94.73% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.63% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.46% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.38% | 86.33% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 81.71% | 83.57% |
| CHEMBL3286 | P00749 | Urokinase-type plasminogen activator | 80.90% | 97.88% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 80.05% | 96.21% |
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compound!
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