3-[(2R,3S,4R,5S,6S)-3-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-6-methyl-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
PubChem CID: 162998963
Connections displayed (default: 10).
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| Topological Polar Surface Area | 383.0 |
|---|---|
| Hydrogen Bond Donor Count | 14.0 |
| Heavy Atom Count | 63.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1570.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 20.0 |
| Iupac Name | 3-[(2R,3S,4R,5S,6S)-3-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-6-methyl-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | -3.6 |
| Molecular Formula | C39H50O24 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WGIYIIVVCUJTAO-CJLUPAMMSA-N |
| Fcsp3 | 0.6153846153846154 |
| Logs | -2.591 |
| Rotatable Bond Count | 11.0 |
| Logd | -0.46 |
| Compound Name | 3-[(2R,3S,4R,5S,6S)-3-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-6-methyl-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 902.269 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 902.269 |
| Hydrogen Bond Acceptor Count | 24.0 |
| Molecular Weight | 902.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 20.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.253327507936514 |
| Inchi | InChI=1S/C39H50O24/c1-11-21(44)26(49)29(52)36(56-11)55-10-19-24(47)28(51)35(63-38-31(54)33(22(45)12(2)57-38)61-37-30(53)27(50)23(46)18(9-40)59-37)39(60-19)62-34-25(48)20-16(43)7-15(42)8-17(20)58-32(34)13-3-5-14(41)6-4-13/h3-8,11-12,18-19,21-24,26-31,33,35-47,49-54H,9-10H2,1-2H3/t11-,12+,18-,19-,21-,22+,23-,24+,26+,27+,28+,29+,30-,31-,33-,35-,36+,37+,38+,39+/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@H]2[C@H]([C@H]([C@@H]([C@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)C)O)O[C@@H]7[C@H]([C@@H]([C@H]([C@@H](O7)CO)O)O)O)O)O)O)O)O)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Acacia Pachyphloia (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Centipeda Cunninghami (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Elymus Repens (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Euphorbia Leuconeura (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Isocoma Pluriflora (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Lavandula Dentata (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Maytenus Aquifolium (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Maytenus Cuzcoina (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Pyrus Ussuriensis (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Ranunculus Sceleratus (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Valeriana Wolgensis (Plant) Rel Props:Source_db:cmaup_ingredients