Balanophotannin E
PubChem CID: 24850144
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| Compound Synonyms | BALANOPHOTANNIN E, [(2R,3R,4S,5R,6S)-3,5-dihydroxy-4,6-bis[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl (1S)-7,8,9-trihydroxy-3,5-dioxo-1,2-dihydrocyclopenta[c]isochromene-1-carboxylate, ((2R,3R,4S,5R,6S)-3,5-dihydroxy-4,6-bis((3,4,5-trihydroxybenzoyl)oxy)oxan-2-yl)methyl (1S)-7,8,9-trihydroxy-3,5-dioxo-1,2-dihydrocyclopenta(c)isochromene-1-carboxylate, CHEMBL502747 |
|---|---|
| Topological Polar Surface Area | 354.0 |
| Hydrogen Bond Donor Count | 11.0 |
| Heavy Atom Count | 54.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1490.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(2R,3R,4S,5R,6S)-3,5-dihydroxy-4,6-bis[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl (1S)-7,8,9-trihydroxy-3,5-dioxo-1,2-dihydrocyclopenta[c]isochromene-1-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | -0.4 |
| Molecular Formula | C33H26O21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GRJMTVYIYMQLED-WVEVCWRSSA-N |
| Fcsp3 | 0.2424242424242424 |
| Logs | -5.081 |
| Rotatable Bond Count | 10.0 |
| Logd | 0.474 |
| Compound Name | Balanophotannin E |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 758.097 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 758.097 |
| Hydrogen Bond Acceptor Count | 21.0 |
| Molecular Weight | 758.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.6048914814814843 |
| Inchi | InChI=1S/C33H26O21/c34-12-1-8(2-13(35)21(12)40)29(46)53-28-24(43)18(51-33(26(28)45)54-30(47)9-3-14(36)22(41)15(37)4-9)7-50-31(48)11-6-17(39)27-20(11)19-10(32(49)52-27)5-16(38)23(42)25(19)44/h1-5,11,18,24,26,28,33-38,40-45H,6-7H2/t11-,18+,24+,26+,28-,33-/m0/s1 |
| Smiles | C1[C@@H](C2=C(C1=O)OC(=O)C3=CC(=C(C(=C32)O)O)O)C(=O)OC[C@@H]4[C@H]([C@@H]([C@H]([C@@H](O4)OC(=O)C5=CC(=C(C(=C5)O)O)O)O)OC(=O)C6=CC(=C(C(=C6)O)O)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Balanophora Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all