2,6,8-trihydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyxanthen-9-one
PubChem CID: 11801423
Connections displayed (default: 10).
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| Topological Polar Surface Area | 266.0 |
|---|---|
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 909.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | 2,6,8-trihydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyxanthen-9-one |
| Prediction Hob | 0.0 |
| Xlogp | -1.9 |
| Molecular Formula | C25H28O16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FTYIJAUGPNLPPB-SAWSEMFESA-N |
| Fcsp3 | 0.48 |
| Logs | -2.858 |
| Rotatable Bond Count | 6.0 |
| Logd | -0.541 |
| Compound Name | 2,6,8-trihydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyxanthen-9-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 584.138 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 584.138 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 584.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.495177526829271 |
| Inchi | InChI=1S/C25H28O16/c26-5-12-16(30)19(33)21(35)24(39-12)37-6-13-17(31)20(34)22(36)25(40-13)41-23-8(28)1-2-10-15(23)18(32)14-9(29)3-7(27)4-11(14)38-10/h1-4,12-13,16-17,19-22,24-31,33-36H,5-6H2/t12-,13-,16-,17-,19+,20+,21-,22-,24-,25+/m1/s1 |
| Smiles | C1=CC2=C(C(=C1O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)C(=O)C5=C(C=C(C=C5O2)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Hirta (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Flacourtia Indica (Plant) Rel Props:Source_db:cmaup_ingredients