(4,8'-Bi-2H-1-benzopyran)-3,3',5,5',7,7'-hexol, 2,2'-bis(3,4-dihydroxyphenyl)-3,3',4,4'-tetrahydro-, (2S-(2alpha,3alpha,4beta(2'S*,3'R*)))-
PubChem CID: 13269082
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| Compound Synonyms | 121842-80-6, [4,8'-Bi-2H-1-benzopyran]-3,3',5,5',7,7'-hexol, 2,2'-bis(3,4-dihydroxyphenyl)-3,3',4,4'-tetrahydro-, [2S-[2alpha,3alpha,4beta(2'S*,3'R*)]]-, (4,8'-Bi-2H-1-benzopyran)-3,3',5,5',7,7'-hexol, 2,2'-bis(3,4-dihydroxyphenyl)-3,3',4,4'-tetrahydro-, (2S-(2alpha,3alpha,4beta(2'S*,3'R*)))-, DTXSID101103141, CCG-37845, (2S,2'R,3S,3'S,4S)-2,2'-bis(3,4-dihydroxyphenyl)-[4,8'-bichromane]-3,3',5,5',7,7'-hexaol, [4,8a(2)-Bi-2H-1-benzopyran]-3,3a(2),5,5a(2),7,7a(2)-hexol, 2,2a(2)-bis(3,4-dihydroxyphenyl)-3,3a(2),4,4a(2)-tetrahydro-, [2S-[2I+/-,3I+/-,4I(2)(2a(2)S*,3a(2)R*)]]- |
|---|---|
| Prediction Swissadme | 0.0 |
| Topological Polar Surface Area | 221.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Inchi Key | XFZJEEAOWLFHDH-CLFZCTPNSA-N |
| Fcsp3 | 0.2 |
| Rotatable Bond Count | 3.0 |
| Heavy Atom Count | 42.0 |
| Compound Name | (4,8'-Bi-2H-1-benzopyran)-3,3',5,5',7,7'-hexol, 2,2'-bis(3,4-dihydroxyphenyl)-3,3',4,4'-tetrahydro-, (2S-(2alpha,3alpha,4beta(2'S*,3'R*)))- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 578.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 578.142 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 925.0 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 578.5 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2R,3S)-2-(3,4-dihydroxyphenyl)-8-[(2S,3S,4S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 0.0 |
| Esol | -5.144818342857144 |
| Inchi | InChI=1S/C30H26O12/c31-13-7-20(37)24-23(8-13)41-29(12-2-4-16(33)19(36)6-12)27(40)26(24)25-21(38)10-17(34)14-9-22(39)28(42-30(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,22,26-29,31-40H,9H2/t22-,26-,27-,28+,29-/m0/s1 |
| Smiles | C1[C@@H]([C@H](OC2=C1C(=CC(=C2[C@H]3[C@@H]([C@@H](OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)O)O)O)C6=CC(=C(C=C6)O)O)O |
| Xlogp | 2.4 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C30H26O12 |
- 1. Outgoing r'ship
FOUND_INto/from Drimia Sanguinea (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Tripterygium Hypoglaucum (Plant) Rel Props:Source_db:cmaup_ingredients