Verbasoside
PubChem CID: 11754080
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| Compound Synonyms | Verbasoside, 61548-34-3, Decaffeoylacteoside, Decaffeoylverbascoside, (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-2-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-methyloxane-3,4,5-triol, beta-D-Glucopyranoside, 2-(3,4-dihydroxyphenyl)ethyl 3-O-(6-deoxy-alpha-L-mannopyranosyl)-, 2-(3,4-dihydroxyphenyl)-ethyl 3-O-(alpha-l-rhamnopyranosyl)-beta-d-glucopyranoside, Decaffeoyl acteoside, MEGxp0_001336, CHEMBL1779146, ACon1_001896, CHEBI:165238, DTXSID701314477, HY-N8764, MSK173794, AKOS040762483, FS-8153, NCGC00180027-01, DA-68565, CS-0149033, NS00097618, D85062, (2S,3R,4R,5R,6S)-2-{[(2R,3R,4S,5R,6R)-2-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-6-methyloxane-3,4,5-triol, VerbasosideDecaffeoylverbascoside, 2-(3,4-dihydroxyphenyl)-ethyl 3-O-(alpha-l-rhamnopyranosyl)-beta-d-glucopyranoside, beta-D-Glucopyranoside, 2-(3,4-dihydroxyphenyl)ethyl 3-O-(6-deoxy-alpha-L-mannopyranosyl)- |
|---|---|
| Topological Polar Surface Area | 199.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 581.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-2-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-methyloxane-3,4,5-triol |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | -1.9 |
| Is Pains | True |
| Molecular Formula | C20H30O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DORPKYRPJIIARM-GYAWPQPFSA-N |
| Fcsp3 | 0.7 |
| Rotatable Bond Count | 7.0 |
| Compound Name | Verbasoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 462.174 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 462.174 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 462.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.1869276000000013 |
| Inchi | InChI=1S/C20H30O12/c1-8-13(24)15(26)16(27)20(30-8)32-18-14(25)12(7-21)31-19(17(18)28)29-5-4-9-2-3-10(22)11(23)6-9/h2-3,6,8,12-28H,4-5,7H2,1H3/t8-,12+,13-,14+,15+,16+,17+,18-,19+,20-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O)OCCC3=CC(=C(C=C3)O)O)CO)O)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Buddleja Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Pedicularis Striata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all