Herbacetin 3-O-glucopyranoside-8-O-glucuronopyranoside
PubChem CID: 14887603
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| Compound Synonyms | 135010-45-6, Herbacetin 3-O-glucopyranoside-8-O-glucuronopyranoside, beta-D-Glucopyranosiduronic acid, 2-(3,4-dihydroxyphenyl)-3-(beta-D-glucopyranosyloxy)-5,7-dihydroxy-4-oxo-4H-1-benzopyran-8-yl, DTXSID501105151, HY-N12859, CS-1053410, (2S,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-8-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid, 2-(3,4-Dihydroxyphenyl)-3-(I(2)-D-glucopyranosyloxy)-5,7-dihydroxy-4-oxo-4H-1-benzopyran-8-yl I(2)-D-glucopyranosiduronic acid |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 323.0 |
| Hydrogen Bond Donor Count | 12.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C2CCCC(CC3CCCCC3)C2CC(C2CCCCC2)C1CC1CCCCC1 |
| Np Classifier Class | Flavonols |
| Deep Smiles | OC[C@H]O[C@@H]Occoccc6=O))cO)ccc6O[C@@H]O[C@H]C=O)O))[C@H][C@@H][C@H]6O))O))O)))))))O)))))))cccccc6)O))O))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 46.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1C2CCCC(OC3CCCCO3)C2OC(C2CCCCC2)C1OC1CCCCO1 |
| Classyfire Subclass | Flavonoid glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1150.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (2S,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-8-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | -1.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C27H28O19 |
| Scaffold Graph Node Bond Level | O=c1c(OC2CCCCO2)c(-c2ccccc2)oc2c(OC3CCCCO3)cccc12 |
| Inchi Key | YGWFDAMCHDILHX-JQHPUGQPSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | gossypetin-3-glucoside-8-glucuronide |
| Esol Class | Soluble |
| Functional Groups | CC(=O)O, CO, c=O, cO, cO[C@@H](C)OC, coc |
| Compound Name | Herbacetin 3-O-glucopyranoside-8-O-glucuronopyranoside |
| Exact Mass | 656.122 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 656.122 |
| Hydrogen Bond Acceptor Count | 19.0 |
| Molecular Weight | 656.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C27H28O19/c28-5-11-13(33)15(35)18(38)26(42-11)45-23-14(34)12-9(31)4-10(32)21(22(12)43-20(23)6-1-2-7(29)8(30)3-6)44-27-19(39)16(36)17(37)24(46-27)25(40)41/h1-4,11,13,15-19,24,26-33,35-39H,5H2,(H,40,41)/t11-,13-,15+,16+,17+,18-,19-,24+,26+,27-/m1/s1 |
| Smiles | C1=CC(=C(C=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)C(=O)O)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Malva Sylvestris (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279