3-[(2S,3S,5R)-4,5-dihydroxy-6-methyl-3-[(2S,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-one
PubChem CID: 44258785
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | LMPK12111713 |
|---|---|
| Topological Polar Surface Area | 245.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 47.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1150.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | 3-[(2S,3S,5R)-4,5-dihydroxy-6-methyl-3-[(2S,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 1.5 |
| Molecular Formula | C32H38O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FWINXQRXURMYOG-PAGOZVFHSA-N |
| Fcsp3 | 0.46875 |
| Logs | -4.047 |
| Rotatable Bond Count | 8.0 |
| Logd | 1.208 |
| Compound Name | 3-[(2S,3S,5R)-4,5-dihydroxy-6-methyl-3-[(2S,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 662.221 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 662.221 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 662.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.283389093617025 |
| Inchi | InChI=1S/C32H38O15/c1-12(2)4-9-16-17(35)10-18(36)20-23(39)29(27(45-28(16)20)14-5-7-15(34)8-6-14)46-32-30(25(41)21(37)13(3)43-32)47-31-26(42)24(40)22(38)19(11-33)44-31/h4-8,10,13,19,21-22,24-26,30-38,40-42H,9,11H2,1-3H3/t13?,19?,21-,22+,24?,25?,26+,30-,31-,32-/m0/s1 |
| Smiles | CC1[C@@H](C([C@@H]([C@@H](O1)OC2=C(OC3=C(C(=CC(=C3C2=O)O)O)CC=C(C)C)C4=CC=C(C=C4)O)O[C@H]5[C@@H](C([C@@H](C(O5)CO)O)O)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Epimedium Acuminatum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Epimedium Brevicornu (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Epimedium Wanshanense (Plant) Rel Props:Source_db:cmaup_ingredients