Cercidinin A
PubChem CID: 10533860
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| Compound Synonyms | Nupharin A, Cercidinin A, [(10R,11R,13S,14R,15S)-3,4,5,20,21,22-hexahydroxy-8,17-dioxo-13,14-bis[(3,4,5-trihydroxybenzoyl)oxy]-9,12,16-trioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaen-11-yl]methyl 3,4,5-trihydroxybenzoate, ((10R,11R,13S,14R,15S)-3,4,5,20,21,22-hexahydroxy-8,17-dioxo-13,14-bis((3,4,5-trihydroxybenzoyl)oxy)-9,12,16-trioxatetracyclo(16.4.0.02,7.010,15)docosa-1(22),2,4,6,18,20-hexaen-11-yl)methyl 3,4,5-trihydroxybenzoate, Q7069952, 1,2,6-tri-O-galloyl-3,4-(R)-hexahydroxydiphenoyl-beta-D-glucose |
|---|---|
| Topological Polar Surface Area | 444.0 |
| Hydrogen Bond Donor Count | 15.0 |
| Heavy Atom Count | 67.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1770.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(10R,11R,13S,14R,15S)-3,4,5,20,21,22-hexahydroxy-8,17-dioxo-13,14-bis[(3,4,5-trihydroxybenzoyl)oxy]-9,12,16-trioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaen-11-yl]methyl 3,4,5-trihydroxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | 2.4 |
| Molecular Formula | C41H30O26 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZQYQKZCDCFVYLV-UUUCSUBKSA-N |
| Fcsp3 | 0.1463414634146341 |
| Logs | -3.077 |
| Rotatable Bond Count | 10.0 |
| Logd | 1.169 |
| Compound Name | Cercidinin A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 938.103 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 938.103 |
| Hydrogen Bond Acceptor Count | 26.0 |
| Molecular Weight | 938.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.843066283582093 |
| Inchi | InChI=1S/C41H30O26/c42-15-1-10(2-16(43)26(15)50)36(57)62-9-23-33-34(65-40(61)14-8-22(49)30(54)32(56)25(14)24-13(39(60)64-33)7-21(48)29(53)31(24)55)35(66-37(58)11-3-17(44)27(51)18(45)4-11)41(63-23)67-38(59)12-5-19(46)28(52)20(47)6-12/h1-8,23,33-35,41-56H,9H2/t23-,33-,34+,35-,41+/m1/s1 |
| Smiles | C1=C(C=C(C(=C1O)O)O)C(=O)OC[C@@H]2[C@@H]3[C@@H]([C@H]([C@@H](O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C(C=C7C(=O)O3)O)O)O)O)O)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cercidiphyllum Japonicum (Plant) Rel Props:Source_db:cmaup_ingredients