Herbacetin 3-sophoroside-8-glucoside
| Internal ID | 85856c85-f5a2-4c74-80da-e1097f96169c |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-8-O-glycosides |
| IUPAC Name | 3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one |
| SMILES (Canonical) | C1=CC(=CC=C1C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O)OC4C(C(C(C(O4)CO)O)O)O)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)O |
| SMILES (Isomeric) | C1=CC(=CC=C1C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O |
| InChI | InChI=1S/C33H40O22/c34-6-13-17(40)21(44)24(47)31(49-13)53-27-12(39)5-11(38)16-20(43)29(26(52-28(16)27)9-1-3-10(37)4-2-9)54-33-30(23(46)19(42)15(8-36)51-33)55-32-25(48)22(45)18(41)14(7-35)50-32/h1-5,13-15,17-19,21-25,30-42,44-48H,6-8H2/t13-,14-,15-,17-,18-,19-,21+,22+,23+,24-,25-,30-,31+,32+,33+/m1/s1 |
| InChI Key | IQGKZHYKAGWLNS-CVFWACMRSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C33H40O22 |
| Molecular Weight | 788.70 g/mol |
| Exact Mass | 788.20112290 g/mol |
| Topological Polar Surface Area (TPSA) | 365.00 Ų |
| XlogP | -3.00 |
| Atomic LogP (AlogP) | -5.24 |
| H-Bond Acceptor | 22 |
| H-Bond Donor | 14 |
| Rotatable Bonds | 10 |
| Herbacetin 3-sophoroside-8-glucoside |
| 3-((2S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-((2S,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyoxan-2-yl)oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)-8-((2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxychromen-4-one |
| 3-[(2S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one |
| RefChem:145748 |
| Herbacetin-8-glucoside-3-sophoroside |
| Herbacetin-3-sophoroside-8--glucoside |
| orb1942552 |
| HY-N10592 |
| FS-8582 |
| CS-0616225 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5736 | 57.36% |
| Caco-2 | - | 0.9124 | 91.24% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.8286 | 82.86% |
| Subcellular localzation | Mitochondria | 0.5848 | 58.48% |
| OATP2B1 inhibitior | - | 0.7090 | 70.90% |
| OATP1B1 inhibitior | + | 0.9114 | 91.14% |
| OATP1B3 inhibitior | + | 0.9434 | 94.34% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.7335 | 73.35% |
| P-glycoprotein inhibitior | + | 0.5907 | 59.07% |
| P-glycoprotein substrate | - | 0.7187 | 71.87% |
| CYP3A4 substrate | + | 0.6202 | 62.02% |
| CYP2C9 substrate | - | 0.6762 | 67.62% |
| CYP2D6 substrate | - | 0.8575 | 85.75% |
| CYP3A4 inhibition | - | 0.9390 | 93.90% |
| CYP2C9 inhibition | - | 0.9315 | 93.15% |
| CYP2C19 inhibition | - | 0.9047 | 90.47% |
| CYP2D6 inhibition | - | 0.9458 | 94.58% |
| CYP1A2 inhibition | - | 0.9180 | 91.80% |
| CYP2C8 inhibition | + | 0.6944 | 69.44% |
| CYP inhibitory promiscuity | - | 0.7526 | 75.26% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6848 | 68.48% |
| Eye corrosion | - | 0.9930 | 99.30% |
| Eye irritation | - | 0.8930 | 89.30% |
| Skin irritation | - | 0.8255 | 82.55% |
| Skin corrosion | - | 0.9691 | 96.91% |
| Ames mutagenesis | + | 0.5446 | 54.46% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7218 | 72.18% |
| Micronuclear | + | 0.6433 | 64.33% |
| Hepatotoxicity | - | 0.6821 | 68.21% |
| skin sensitisation | - | 0.9132 | 91.32% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.6950 | 69.50% |
| Acute Oral Toxicity (c) | IV | 0.4763 | 47.63% |
| Estrogen receptor binding | + | 0.8253 | 82.53% |
| Androgen receptor binding | + | 0.6912 | 69.12% |
| Thyroid receptor binding | - | 0.4926 | 49.26% |
| Glucocorticoid receptor binding | - | 0.6889 | 68.89% |
| Aromatase binding | + | 0.5503 | 55.03% |
| PPAR gamma | + | 0.7374 | 73.74% |
| Honey bee toxicity | - | 0.6863 | 68.63% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5750 | 57.50% |
| Fish aquatic toxicity | + | 0.7958 | 79.58% |
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 | 99.49% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.22% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 95.02% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.31% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.79% | 94.45% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 89.21% | 99.15% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.93% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.22% | 99.17% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 85.53% | 95.64% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.29% | 86.33% |
| CHEMBL3194 | P02766 | Transthyretin | 84.16% | 90.71% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 83.41% | 86.92% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 82.28% | 98.35% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 81.46% | 95.78% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 81.26% | 96.21% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.02% | 95.56% |
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compound!
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