(2S,2'R,8'R)-4,5',6-trihydroxy-2',8'-bis(4-hydroxyphenyl)-8'-methoxyspiro[1-benzofuran-2,9'-3,4-dihydro-2H-furo[2,3-h]chromene]-3-one
PubChem CID: 25155521
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| Topological Polar Surface Area | 155.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 978.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (2S,2'R,8'R)-4,5',6-trihydroxy-2',8'-bis(4-hydroxyphenyl)-8'-methoxyspiro[1-benzofuran-2,9'-3,4-dihydro-2H-furo[2,3-h]chromene]-3-one |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 4.7 |
| Is Pains | False |
| Molecular Formula | C31H24O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HQHVQBHXVMYSEV-YYSPBGNDSA-N |
| Fcsp3 | 0.1935483870967742 |
| Rotatable Bond Count | 3.0 |
| Compound Name | (2S,2'R,8'R)-4,5',6-trihydroxy-2',8'-bis(4-hydroxyphenyl)-8'-methoxyspiro[1-benzofuran-2,9'-3,4-dihydro-2H-furo[2,3-h]chromene]-3-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 556.137 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 556.137 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 556.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.48661333170732 |
| Inchi | InChI=1S/C31H24O10/c1-38-31(16-4-8-18(33)9-5-16)30(29(37)26-22(36)12-19(34)13-24(26)40-30)27-25(41-31)14-21(35)20-10-11-23(39-28(20)27)15-2-6-17(32)7-3-15/h2-9,12-14,23,32-36H,10-11H2,1H3/t23-,30+,31-/m1/s1 |
| Smiles | CO[C@]1([C@]2(C3=C(O1)C=C(C4=C3O[C@H](CC4)C5=CC=C(C=C5)O)O)C(=O)C6=C(C=C(C=C6O2)O)O)C7=CC=C(C=C7)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Daphne Feddei (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Solanum Aculeatissimum (Plant) Rel Props:Source_db:cmaup_ingredients