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-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one
PubChem CID: 163006500
Connections displayed (default: 10).
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| Topological Polar Surface Area | 404.0 |
|---|---|
| Hydrogen Bond Donor Count | 15.0 |
| Heavy Atom Count | 64.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1610.0 |
| 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-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | -4.0 |
| Molecular Formula | C39H50O25 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CBSLALAKOKYDBZ-KWXOLURISA-N |
| Fcsp3 | 0.6153846153846154 |
| Logs | -2.52 |
| Rotatable Bond Count | 11.0 |
| Logd | -0.539 |
| 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-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 918.264 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 918.264 |
| Hydrogen Bond Acceptor Count | 25.0 |
| Molecular Weight | 918.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 20.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.1290848000000064 |
| Inchi | InChI=1S/C39H50O25/c1-10-21(45)26(50)29(53)36(57-10)56-9-19-24(48)28(52)35(64-38-31(55)33(22(46)11(2)58-38)62-37-30(54)27(51)23(47)18(8-40)60-37)39(61-19)63-34-25(49)20-16(44)6-13(41)7-17(20)59-32(34)12-3-4-14(42)15(43)5-12/h3-7,10-11,18-19,21-24,26-31,33,35-48,50-55H,8-9H2,1-2H3/t10-,11+,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)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 Cyanostegia Microphylla (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Elymus Repens (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Euphorbia Leuconeura (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Isocoma Pluriflora (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Lavandula Dentata (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Maytenus Aquifolium (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Maytenus Cuzcoina (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Pyrus Ussuriensis (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Ranunculus Sceleratus (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Valeriana Wolgensis (Plant) Rel Props:Source_db:cmaup_ingredients