Cudranian 2
PubChem CID: 70697747
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| Compound Synonyms | cudranian 2, 6-p-hydroxybenzyl quercetin-7-O-beta-D-glucopyranoside, 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-6-(4-hydroxybenzyl)-4-oxo-4H-chromen-7-yl beta-D-glucopyranoside, CHEBI:65688, Q27134172 |
|---|---|
| Topological Polar Surface Area | 227.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 951.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-6-[(4-hydroxyphenyl)methyl]-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 1.9 |
| Is Pains | True |
| Molecular Formula | C28H26O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FDAISTOTWRLZRD-ISIWZGILSA-N |
| Fcsp3 | 0.25 |
| Rotatable Bond Count | 6.0 |
| Compound Name | Cudranian 2 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 570.137 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 570.137 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 570.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.22869177073171 |
| Inchi | InChI=1S/C28H26O13/c29-10-19-22(34)24(36)26(38)28(41-19)40-17-9-18-20(21(33)14(17)7-11-1-4-13(30)5-2-11)23(35)25(37)27(39-18)12-3-6-15(31)16(32)8-12/h1-6,8-9,19,22,24,26,28-34,36-38H,7,10H2/t19-,22-,24+,26-,28-/m1/s1 |
| Smiles | C1=CC(=CC=C1CC2=C(C=C3C(=C2O)C(=O)C(=C(O3)C4=CC(=C(C=C4)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cudrania Tricuspidata (Plant) Rel Props:Source_db:cmaup_ingredients