Virgaureoside A
PubChem CID: 180953
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| Compound Synonyms | Virgaureoside A, 101247-84-1, DTXSID20143807, 2-beta-D-Glucopyranosyloxybenzoic acid-2'-beta-D-glucopyranosyloxybenzyl ester, [2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate, (2-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyphenyl)methyl 2-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxybenzoate, DTXCID0066298, Benzoic acid, 2-(beta-D-glucopyranosyloxy)-, (2-(beta-D-glucopyranosyloxy)phenyl)methyl ester, Benzoic acid, 2-(beta-D-glucopyranosyloxy)-, (2-(beta-D-glucopyranosyloxy)phenyl)methyl ester |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 225.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CCC1CCCCC1CC1CCCCC1)C1CCCCC1CC1CCCCC1 |
| Np Classifier Class | Simple phenolic acids |
| Deep Smiles | OC[C@H]O[C@@H]Occcccc6COC=O)cccccc6O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))))))))))))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 40.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | OC(OCC1CCCCC1OC1CCCCO1)C1CCCCC1OC1CCCCO1 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 801.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -1.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C26H32O14 |
| Scaffold Graph Node Bond Level | O=C(OCc1ccccc1OC1CCCCO1)c1ccccc1OC1CCCCO1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JGBPNQSHUMFCHA-RHYMDBNLSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5 |
| Rotatable Bond Count | 10.0 |
| Synonyms | virgaureoside a |
| Esol Class | Soluble |
| Functional Groups | CO, cC(=O)OC, cO[C@@H](C)OC |
| Compound Name | Virgaureoside A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 568.179 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 568.179 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 568.5 |
| 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 |
| Esol | -2.2653736000000015 |
| Inchi | InChI=1S/C26H32O14/c27-9-16-18(29)20(31)22(33)25(39-16)37-14-7-3-1-5-12(14)11-36-24(35)13-6-2-4-8-15(13)38-26-23(34)21(32)19(30)17(10-28)40-26/h1-8,16-23,25-34H,9-11H2/t16-,17-,18-,19-,20+,21+,22-,23-,25-,26-/m1/s1 |
| Smiles | C1=CC=C(C(=C1)COC(=O)C2=CC=CC=C2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Phenolic acids (C6-C1) |
- 1. Outgoing r'ship
FOUND_INto/from Chrysanthemum Indicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Illicium Verum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Solidago Virgaurea (Plant) Rel Props:Reference:ISBN:9788185042138