3-[(2R,3S,4R,5S,6S)-3-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-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: 162968389
Connections displayed (default: 10).
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| Topological Polar Surface Area | 363.0 |
|---|---|
| Hydrogen Bond Donor Count | 13.0 |
| Heavy Atom Count | 61.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1510.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 19.0 |
| Iupac Name | 3-[(2R,3S,4R,5S,6S)-3-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-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 | C38H48O23 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ALGKOJZNIQBASA-PJQWMBFESA-N |
| Fcsp3 | 0.6052631578947368 |
| Logs | -3.066 |
| Rotatable Bond Count | 10.0 |
| Logd | 3.17 |
| Compound Name | 3-[(2R,3S,4R,5S,6S)-3-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-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 | 872.259 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 872.259 |
| Hydrogen Bond Acceptor Count | 23.0 |
| Molecular Weight | 872.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 19.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.1834281606557426 |
| Inchi | InChI=1S/C38H48O23/c1-11-21(43)26(48)29(51)35(55-11)54-10-19-24(46)27(49)34(61-37-30(52)32(22(44)12(2)56-37)59-36-28(50)23(45)17(42)9-53-36)38(58-19)60-33-25(47)20-16(41)7-15(40)8-18(20)57-31(33)13-3-5-14(39)6-4-13/h3-8,11-12,17,19,21-24,26-30,32,34-46,48-52H,9-10H2,1-2H3/t11-,12-,17-,19-,21-,22-,23-,24+,26+,27+,28+,29+,30+,32+,34-,35+,36-,37-,38+/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](CO7)O)O)O)O)O)O)O)O)O |
| Nring | 4.0 |
| 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