Bidenlignaside B
PubChem CID: 16082055
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| Compound Synonyms | Bidenlignaside B, CHEBI:65495, (2E)-3-{3-[1,3-dihydroxy-3-(4-hydroxy-3-methoxyphenyl)propyl]-4-hydroxy-5-methoxyphenyl}prop-2-en-1-yl beta-D-glucopyranoside, 3-{3-[1,3-dihydroxy-3-(4-hydroxy-3-methoxyphenyl)propyl]-4-hydroxy-5-methoxyphenyl}-allyl-O-beta-D-glucoside, (2E)-3-(3-(1,3-dihydroxy-3-(4-hydroxy-3-methoxyphenyl)propyl)-4-hydroxy-5-methoxyphenyl)prop-2-en-1-yl beta-D-glucopyranoside, 3-(3-(1,3-dihydroxy-3-(4-hydroxy-3-methoxyphenyl)propyl)-4-hydroxy-5-methoxyphenyl)-allyl-O-beta-D-glucoside, Q27133937, (2R,3R,4S,5S,6R)-2-[(E)-3-[3-[1,3-dihydroxy-3-(4-hydroxy-3-methoxyphenyl)propyl]-4-hydroxy-5-methoxyphenyl]prop-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol, 914616-01-6 |
|---|---|
| Topological Polar Surface Area | 199.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 724.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2R,3R,4S,5S,6R)-2-[(E)-3-[3-[1,3-dihydroxy-3-(4-hydroxy-3-methoxyphenyl)propyl]-4-hydroxy-5-methoxyphenyl]prop-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 0.2 |
| Is Pains | False |
| Molecular Formula | C26H34O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XSWHADNOBPLVSA-FBTMRFIHSA-N |
| Fcsp3 | 0.4615384615384615 |
| Rotatable Bond Count | 11.0 |
| Compound Name | Bidenlignaside B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 538.205 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 538.205 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 538.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.8252694105263174 |
| Inchi | InChI=1S/C26H34O12/c1-35-19-10-14(5-6-16(19)28)17(29)11-18(30)15-8-13(9-20(36-2)22(15)31)4-3-7-37-26-25(34)24(33)23(32)21(12-27)38-26/h3-6,8-10,17-18,21,23-34H,7,11-12H2,1-2H3/b4-3+/t17?,18?,21-,23-,24+,25-,26-/m1/s1 |
| Smiles | COC1=CC(=CC(=C1O)C(CC(C2=CC(=C(C=C2)O)OC)O)O)/C=C/CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O |
| 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