Mallorepanin
PubChem CID: 11479809
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| Compound Synonyms | Mallorepanin, ((1S,19R,21S,22R,23R)-6,8,11,12,13,22,23-heptahydroxy-3,16-dioxo-7-(3,4,5-trihydroxybenzoyl)oxy-2,17,20-trioxatetracyclo(17.3.1.04,9.010,15)tricosa-4,6,8,10,12,14-hexaen-21-yl) 3,4,5-trihydroxybenzoate, [(1S,19R,21S,22R,23R)-6,8,11,12,13,22,23-heptahydroxy-3,16-dioxo-7-(3,4,5-trihydroxybenzoyl)oxy-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-21-yl] 3,4,5-trihydroxybenzoate, 2-(((1R,19S,21R,22S,23R)-6,8,11,12,13,22,23-heptahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyloxy)-2,17,20-trioxatetracyclo(17.3.1.0,.0,)tricosa-4,6,8,10,12,14-hexaen-7-yl)oxy)-3,4,5-trihydroxybenzoate, 2-{[(1R,19S,21R,22S,23R)-6,8,11,12,13,22,23-heptahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyloxy)-2,17,20-trioxatetracyclo[17.3.1.0,.0,]tricosa-4,6,8,10,12,14-hexaen-7-yl]oxy}-3,4,5-trihydroxybenzoate, CHEMBL2289445, 131402-70-5 |
|---|---|
| Topological Polar Surface Area | 377.0 |
| Hydrogen Bond Donor Count | 13.0 |
| Heavy Atom Count | 56.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1420.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(1S,19R,21S,22R,23R)-6,8,11,12,13,22,23-heptahydroxy-3,16-dioxo-7-(3,4,5-trihydroxybenzoyl)oxy-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-21-yl] 3,4,5-trihydroxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | 0.8 |
| Molecular Formula | C34H26O22 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QLLMARJXKLXEEY-LXPSXXTQSA-N |
| Fcsp3 | 0.1764705882352941 |
| Logs | -3.538 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.001 |
| Compound Name | Mallorepanin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 786.092 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 786.092 |
| Hydrogen Bond Acceptor Count | 22.0 |
| Molecular Weight | 786.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.1229148571428595 |
| Inchi | InChI=1S/C34H26O22/c35-12-1-8(2-13(36)21(12)41)30(48)54-28-17(40)6-11-20(26(28)46)19-10(5-16(39)23(43)25(19)45)32(50)52-7-18-24(44)29(55-33(11)51)27(47)34(53-18)56-31(49)9-3-14(37)22(42)15(38)4-9/h1-6,18,24,27,29,34-47H,7H2/t18-,24-,27-,29+,34+/m1/s1 |
| Smiles | C1[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O1)O)O)O)O)OC(=O)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 Cunonia Macrophylla (Plant) Rel Props:Source_db:cmaup_ingredients