Bidenlignaside A
PubChem CID: 16082054
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| Compound Synonyms | Bidenlignaside A, CHEBI:65494, 2-[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-3-oxopropyl]-4-[(1E)-3-hydroxyprop-1-en-1-yl]-6-methoxyphenyl beta-D-glucopyranoside, 3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-[5E-(3-hydroxypropenyl)-3-methoxy-2-O-(beta-D-glucosyl)phenyl] propan-1-one, 2-(1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-3-oxopropyl)-4-((1E)-3-hydroxyprop-1-en-1-yl)-6-methoxyphenyl beta-D-glucopyranoside, 3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-(5E-(3-hydroxypropenyl)-3-methoxy-2-O-(beta-D-glucosyl)phenyl) propan-1-one, Q27133936, 3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-[5-[(E)-3-hydroxyprop-1-enyl]-3-methoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propan-1-one, 501121-33-1 |
|---|---|
| Topological Polar Surface Area | 196.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 765.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-[5-[(E)-3-hydroxyprop-1-enyl]-3-methoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propan-1-one |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | -0.4 |
| Is Pains | False |
| Molecular Formula | C26H32O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SWUYIHFWXBMJBL-FZIOHWLZSA-N |
| Fcsp3 | 0.4230769230769231 |
| Rotatable Bond Count | 11.0 |
| Compound Name | Bidenlignaside A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 536.189 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 536.189 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 536.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.4032702105263177 |
| Inchi | InChI=1S/C26H32O12/c1-35-19-10-14(5-6-16(19)29)17(30)11-18(31)15-8-13(4-3-7-27)9-20(36-2)25(15)38-26-24(34)23(33)22(32)21(12-28)37-26/h3-6,8-10,18,21-24,26-29,31-34H,7,11-12H2,1-2H3/b4-3+/t18?,21-,22-,23+,24-,26+/m1/s1 |
| Smiles | COC1=CC(=CC(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(CC(=O)C3=CC(=C(C=C3)O)OC)O)/C=C/CO |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bidens Parviflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all