Manniflavanone
PubChem CID: 198549
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| Compound Synonyms | Manniflavanone, 73428-17-8, (2R,3R)-2-(3,4-dihydroxyphenyl)-8-[(2S,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-2,3-dihydrochromen-3-yl]-3,5,7-trihydroxy-2,3-dihydrochromen-4-one, EINECS 277-471-6, C09763, (3,8'-Bi-4H-1-benzopyran)-4,4'-dione, 2,2',3,3'-tetrahydro-2,2'-bis(3,4-dihydroxyphenyl)-3',5,5',7,7'-pentahydroxy-, (2S-(2-alpha,3-beta(2'S*,3'S*)))-, SCHEMBL4742855, DTXSID20223658, LMPK12040007, (2R,3S,2''R,3''R)-Manniflavanone, (2S-(2alpha,3beta(2'S*,3'S*)))-2,2'-Bis(3,4-dihydroxyphenyl)-2,2',3,3'-tetrahydro-3',5,5',7,7'-pentahydroxy(3,8'-bi-4H-1-benzopyran)-4,4'-dione, NS00037517 |
|---|---|
| Topological Polar Surface Area | 235.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1040.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (2R,3R)-2-(3,4-dihydroxyphenyl)-8-[(2S,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-2,3-dihydrochromen-3-yl]-3,5,7-trihydroxy-2,3-dihydrochromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 3.3 |
| Molecular Formula | C30H22O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UKRJEVDCOVVSAB-BENTYHEHSA-N |
| Fcsp3 | 0.1333333333333333 |
| Logs | -5.367 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.461 |
| Compound Name | Manniflavanone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 590.106 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 590.106 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 590.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.454879855813957 |
| Inchi | InChI=1S/C30H22O13/c31-12-7-17(36)21-20(8-12)42-28(10-1-3-13(32)15(34)5-10)24(25(21)39)22-18(37)9-19(38)23-26(40)27(41)29(43-30(22)23)11-2-4-14(33)16(35)6-11/h1-9,24,27-29,31-38,41H/t24-,27-,28+,29+/m0/s1 |
| Smiles | C1=CC(=C(C=C1[C@@H]2[C@H](C(=O)C3=C(C=C(C=C3O2)O)O)C4=C5C(=C(C=C4O)O)C(=O)[C@@H]([C@H](O5)C6=CC(=C(C=C6)O)O)O)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Garcinia Mangostana (Plant) Rel Props:Source_db:cmaup_ingredients