2,8-dihydroxy-5,6-dimethoxy-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: 11802108
Connections displayed (default: 10).
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| Topological Polar Surface Area | 264.0 |
|---|---|
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 973.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | 2,8-dihydroxy-5,6-dimethoxy-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 | -1.6 |
| Molecular Formula | C27H32O17 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YUEAESDLJOJSCO-PDOXBQOUSA-N |
| Fcsp3 | 0.5185185185185185 |
| Logs | -2.903 |
| Rotatable Bond Count | 8.0 |
| Logd | -0.435 |
| Compound Name | 2,8-dihydroxy-5,6-dimethoxy-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 | 628.164 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 628.164 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 628.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.808077745454547 |
| Inchi | InChI=1S/C27H32O17/c1-38-11-5-9(30)14-18(33)15-10(41-25(14)24(11)39-2)4-3-8(29)23(15)44-27-22(37)20(35)17(32)13(43-27)7-40-26-21(36)19(34)16(31)12(6-28)42-26/h3-5,12-13,16-17,19-22,26-32,34-37H,6-7H2,1-2H3/t12-,13-,16-,17-,19+,20+,21-,22-,26-,27+/m1/s1 |
| Smiles | COC1=C(C2=C(C(=C1)O)C(=O)C3=C(O2)C=CC(=C3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O)OC |
| 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