[(2R,3S,4S,5R,6S)-6-[3-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
PubChem CID: 163062986
Connections displayed (default: 10).
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| Topological Polar Surface Area | 441.0 |
|---|---|
| Hydrogen Bond Donor Count | 16.0 |
| Heavy Atom Count | 75.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1960.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 20.0 |
| Iupac Name | [(2R,3S,4S,5R,6S)-6-[3-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | -2.9 |
| Molecular Formula | C48H56O27 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OGYLVIPYHRICTN-RTNTZBHJSA-N |
| Fcsp3 | 0.5 |
| Logs | -2.52 |
| Rotatable Bond Count | 15.0 |
| Logd | -0.342 |
| Compound Name | [(2R,3S,4S,5R,6S)-6-[3-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1064.3 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1064.3 |
| Hydrogen Bond Acceptor Count | 27.0 |
| Molecular Weight | 1064.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 20.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.4836504666666714 |
| Inchi | InChI=1S/C48H56O27/c1-16-29(54)38(63)45(75-47-41(66)36(61)31(56)24(14-50)72-47)48(68-16)74-44-34(59)27-21(69-42(44)18-5-9-20(52)10-6-18)12-22(28(33(27)58)43-39(64)35(60)30(55)23(13-49)70-43)71-46-40(65)37(62)32(57)25(73-46)15-67-26(53)11-4-17-2-7-19(51)8-3-17/h2-12,16,23-25,29-32,35-41,43,45-52,54-58,60-66H,13-15H2,1H3/b11-4+/t16-,23-,24-,25-,29-,30-,31-,32-,35+,36+,37+,38+,39-,40-,41-,43+,45+,46-,47+,48-/m1/s1 |
| Smiles | C[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)OC2=C(OC3=CC(=C(C(=C3C2=O)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)/C=C/C6=CC=C(C=C6)O)O)O)O)C7=CC=C(C=C7)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Prismatomeris Tetrandra (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Senegalia Catechu (Plant) Rel Props:Source_db:cmaup_ingredients