Cudranian 1
PubChem CID: 70697739
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| Compound Synonyms | cudranian 1, 6-p-hydroxybenzyl kaempferol-7-O-beta-D-glucopyranoside, 3,5-dihydroxy-6-(4-hydroxybenzyl)-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl beta-D-glucopyranoside, CHEBI:65687, Q27134171 |
|---|---|
| Topological Polar Surface Area | 207.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 911.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 3,5-dihydroxy-2-(4-hydroxyphenyl)-6-[(4-hydroxyphenyl)methyl]-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 2.3 |
| Is Pains | False |
| Molecular Formula | C28H26O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DFSHKSZMUPLVMU-ISIWZGILSA-N |
| Fcsp3 | 0.25 |
| Rotatable Bond Count | 6.0 |
| Compound Name | Cudranian 1 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 554.142 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 554.142 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 554.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.359924800000002 |
| Inchi | InChI=1S/C28H26O12/c29-11-19-22(33)24(35)26(37)28(40-19)39-17-10-18-20(21(32)16(17)9-12-1-5-14(30)6-2-12)23(34)25(36)27(38-18)13-3-7-15(31)8-4-13/h1-8,10,19,22,24,26,28-33,35-37H,9,11H2/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[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