galloyl(-2)[galloyl(-3)][galloyl(-4)][galloyl(-6)]a-Glc1Me
PubChem CID: 13270029
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| Compound Synonyms | SCHEMBL17506122 |
|---|---|
| Topological Polar Surface Area | 366.0 |
| Hydrogen Bond Donor Count | 12.0 |
| Heavy Atom Count | 57.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1350.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 2.1 |
| Is Pains | True |
| Molecular Formula | C35H30O22 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KNGUIYKUPNUFQT-ATQYJBPKSA-N |
| Fcsp3 | 0.2 |
| Rotatable Bond Count | 14.0 |
| Compound Name | galloyl(-2)[galloyl(-3)][galloyl(-4)][galloyl(-6)]a-Glc1Me |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 802.123 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 802.123 |
| Hydrogen Bond Acceptor Count | 22.0 |
| Molecular Weight | 802.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.501517547368423 |
| Inchi | InChI=1S/C35H30O22/c1-52-35-30(57-34(51)14-8-21(42)27(47)22(43)9-14)29(56-33(50)13-6-19(40)26(46)20(41)7-13)28(55-32(49)12-4-17(38)25(45)18(39)5-12)23(54-35)10-53-31(48)11-2-15(36)24(44)16(37)3-11/h2-9,23,28-30,35-47H,10H2,1H3/t23-,28-,29+,30-,35+/m1/s1 |
| Smiles | CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sanguisorba Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients