matsudone A
PubChem CID: 70697882
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| Compound Synonyms | matsudone A, 7,8-(2'',2''-Dimethylpyrano)-5,3',4'-trihydroxyflavone-3-O-beta-D-glucopyranoside, 2-(3,4-dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-4-oxo-4H,8H-pyrano[2,3-f]chromen-3-yl beta-D-glucopyranoside, CHEBI:66685, Q27135306 |
|---|---|
| Topological Polar Surface Area | 196.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 964.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 2-(3,4-dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyrano[2,3-h]chromen-4-one |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 1.6 |
| Is Pains | True |
| Molecular Formula | C26H26O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IVILUDSFUSZAPC-HWZJXXSZSA-N |
| Fcsp3 | 0.3461538461538461 |
| Rotatable Bond Count | 4.0 |
| Compound Name | matsudone A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 530.142 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 530.142 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 530.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.844367347368422 |
| Inchi | InChI=1S/C26H26O12/c1-26(2)6-5-11-15(38-26)8-14(30)17-19(32)24(37-25-21(34)20(33)18(31)16(9-27)35-25)22(36-23(11)17)10-3-4-12(28)13(29)7-10/h3-8,16,18,20-21,25,27-31,33-34H,9H2,1-2H3/t16-,18-,20+,21-,25+/m1/s1 |
| Smiles | CC1(C=CC2=C(O1)C=C(C3=C2OC(=C(C3=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C5=CC(=C(C=C5)O)O)O)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Salix Matsudana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all