2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one
PubChem CID: 5320830
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| Compound Synonyms | 30370-87-7, SCHEMBL5590747, PZZRDJXEMZMZFD-NNEMTEQFSA-N |
|---|---|
| Topological Polar Surface Area | 186.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 711.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 0.4 |
| Is Pains | True |
| Molecular Formula | C20H18O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PZZRDJXEMZMZFD-NNEMTEQFSA-N |
| Fcsp3 | 0.25 |
| Rotatable Bond Count | 3.0 |
| Compound Name | 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 434.085 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 434.085 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 434.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.622424083870968 |
| Inchi | InChI=1S/C20H18O11/c21-8-4-11(24)14-13(5-8)30-18(7-1-2-9(22)10(23)3-7)19(16(14)27)31-20-17(28)15(26)12(25)6-29-20/h1-5,12,15,17,20-26,28H,6H2/t12-,15-,17+,20?/m1/s1 |
| Smiles | C1[C@H]([C@H]([C@@H](C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bupleurum Chinense (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Rosa Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients