3'-Geranyl-3-prenyl-2',4',5,7-tetrahydroxyflavone
| Internal ID | e5dcedef-138d-4fc4-8c49-71ca0a46333c |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavones > 3-prenylated flavones |
| IUPAC Name | 2-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxyphenyl]-5,7-dihydroxy-3-(3-methylbut-2-enyl)chromen-4-one |
| SMILES (Canonical) | CC(=CCCC(=CCC1=C(C=CC(=C1O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)CC=C(C)C)O)C)C |
| SMILES (Isomeric) | CC(=CCC/C(=C/CC1=C(C=CC(=C1O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)CC=C(C)C)O)/C)C |
| InChI | InChI=1S/C30H34O6/c1-17(2)7-6-8-19(5)10-12-21-24(32)14-13-22(28(21)34)30-23(11-9-18(3)4)29(35)27-25(33)15-20(31)16-26(27)36-30/h7,9-10,13-16,31-34H,6,8,11-12H2,1-5H3/b19-10+ |
| InChI Key | GLWAWFMOTOFEGT-VXLYETTFSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C30H34O6 |
| Molecular Weight | 490.60 g/mol |
| Exact Mass | 490.23553880 g/mol |
| Topological Polar Surface Area (TPSA) | 107.00 Ų |
| XlogP | 7.40 |
| Atomic LogP (AlogP) | 7.03 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 8 |
| 1334309-44-2 |
| 3'-Geranyl-3-prenyl-5,7,2',4'-tetrahydroxyflavone |
| 2-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxyphenyl]-5,7-dihydroxy-3-(3-methylbut-2-enyl)chromen-4-one |
| 3/'-Geranyl-3-prenyl-2/',4/',5,7-tetrahydroxyflavone |
| orb1684859 |
| SCHEMBL27006394 |
| HY-N1833 |
| MFCD23103624 |
| AKOS022184581 |
| FS-9425 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9881 | 98.81% |
| Caco-2 | - | 0.7352 | 73.52% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7398 | 73.98% |
| OATP2B1 inhibitior | + | 0.5754 | 57.54% |
| OATP1B1 inhibitior | + | 0.7467 | 74.67% |
| OATP1B3 inhibitior | + | 0.8838 | 88.38% |
| MATE1 inhibitior | - | 0.7400 | 74.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.9783 | 97.83% |
| P-glycoprotein inhibitior | + | 0.7966 | 79.66% |
| P-glycoprotein substrate | - | 0.5685 | 56.85% |
| CYP3A4 substrate | + | 0.6247 | 62.47% |
| CYP2C9 substrate | - | 0.5755 | 57.55% |
| CYP2D6 substrate | - | 0.8328 | 83.28% |
| CYP3A4 inhibition | + | 0.6144 | 61.44% |
| CYP2C9 inhibition | + | 0.5937 | 59.37% |
| CYP2C19 inhibition | + | 0.6435 | 64.35% |
| CYP2D6 inhibition | - | 0.8016 | 80.16% |
| CYP1A2 inhibition | + | 0.8539 | 85.39% |
| CYP2C8 inhibition | + | 0.7054 | 70.54% |
| CYP inhibitory promiscuity | + | 0.8048 | 80.48% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.7643 | 76.43% |
| Eye corrosion | - | 0.9905 | 99.05% |
| Eye irritation | - | 0.7615 | 76.15% |
| Skin irritation | - | 0.7641 | 76.41% |
| Skin corrosion | - | 0.9366 | 93.66% |
| Ames mutagenesis | + | 0.6263 | 62.63% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8401 | 84.01% |
| Micronuclear | - | 0.8200 | 82.00% |
| Hepatotoxicity | - | 0.5375 | 53.75% |
| skin sensitisation | - | 0.7544 | 75.44% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.8259 | 82.59% |
| Acute Oral Toxicity (c) | III | 0.4354 | 43.54% |
| Estrogen receptor binding | + | 0.9141 | 91.41% |
| Androgen receptor binding | + | 0.8613 | 86.13% |
| Thyroid receptor binding | + | 0.6200 | 62.00% |
| Glucocorticoid receptor binding | + | 0.8740 | 87.40% |
| Aromatase binding | + | 0.6466 | 64.66% |
| PPAR gamma | + | 0.8604 | 86.04% |
| Honey bee toxicity | - | 0.8095 | 80.95% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 99.60% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 99.12% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.70% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 96.23% | 94.73% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 96.03% | 96.12% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.67% | 89.00% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 91.46% | 92.51% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.35% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.76% | 95.56% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 88.89% | 89.34% |
| CHEMBL3194 | P02766 | Transthyretin | 88.69% | 90.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.54% | 99.17% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.37% | 90.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.97% | 90.71% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 84.85% | 95.64% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 84.82% | 93.10% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.82% | 99.15% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 84.31% | 98.11% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 81.97% | 92.08% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.86% | 99.23% |
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