[(2R,3S,4R,5R,6S)-3-acetyloxy-6-[(2S,3R,4S,5R,6S)-5-acetyloxy-3-hydroxy-2-[5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-6-methyloxan-4-yl]oxy-4,5-dihydroxyoxan-2-yl]methyl acetate
PubChem CID: 6324913
Connections displayed (default: 10).
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| Topological Polar Surface Area | 332.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 68.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1810.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | [(2R,3S,4R,5R,6S)-3-acetyloxy-6-[(2S,3R,4S,5R,6S)-5-acetyloxy-3-hydroxy-2-[5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-6-methyloxan-4-yl]oxy-4,5-dihydroxyoxan-2-yl]methyl acetate |
| Prediction Hob | 0.0 |
| Xlogp | 1.2 |
| Molecular Formula | C45H56O23 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FLAHBCCEDHEPGQ-WSLNNRMUSA-N |
| Fcsp3 | 0.5555555555555556 |
| Logs | -4.589 |
| Rotatable Bond Count | 18.0 |
| Logd | 0.908 |
| Compound Name | [(2R,3S,4R,5R,6S)-3-acetyloxy-6-[(2S,3R,4S,5R,6S)-5-acetyloxy-3-hydroxy-2-[5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-6-methyloxan-4-yl]oxy-4,5-dihydroxyoxan-2-yl]methyl acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 964.321 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 964.321 |
| Hydrogen Bond Acceptor Count | 23.0 |
| Molecular Weight | 964.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.224421647058827 |
| Inchi | InChI=1S/C45H56O23/c1-17(2)8-13-24-26(63-43-34(55)32(53)30(51)27(15-46)64-43)14-25(50)29-31(52)41(38(66-39(24)29)22-9-11-23(58-7)12-10-22)67-45-36(57)42(37(18(3)60-45)61-20(5)48)68-44-35(56)33(54)40(62-21(6)49)28(65-44)16-59-19(4)47/h8-12,14,18,27-28,30,32-37,40,42-46,50-51,53-57H,13,15-16H2,1-7H3/t18-,27+,28+,30+,32-,33+,34+,35+,36+,37+,40+,42-,43+,44-,45-/m0/s1 |
| Smiles | C[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=C(C2=O)C(=CC(=C3CC=C(C)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)C5=CC=C(C=C5)OC)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)COC(=O)C)OC(=O)C)O)O)OC(=O)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Epimedium Koreanum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Ipomoea Argyrophylla (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Ipomoea Nil (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Ipomoea Tricolor (Plant) Rel Props:Source_db:cmaup_ingredients