[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-7-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
PubChem CID: 163192887
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| Topological Polar Surface Area | 362.0 |
|---|---|
| Hydrogen Bond Donor Count | 13.0 |
| Heavy Atom Count | 64.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1650.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-7-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | -1.3 |
| Molecular Formula | C42H46O22 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FPEIMVVFZYMRMR-SUWSUTTASA-N |
| Fcsp3 | 0.4285714285714285 |
| Logs | -3.349 |
| Rotatable Bond Count | 12.0 |
| Logd | -0.005 |
| Compound Name | [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-7-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 902.248 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 902.248 |
| Hydrogen Bond Acceptor Count | 22.0 |
| Molecular Weight | 902.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.715384600000004 |
| Inchi | InChI=1S/C42H46O22/c1-15-27(47)32(52)36(56)41(59-15)64-40-31(51)25-20(60-38(40)17-5-9-19(45)10-6-17)12-21(26(30(25)50)39-35(55)33(53)28(48)22(13-43)61-39)62-42-37(57)34(54)29(49)23(63-42)14-58-24(46)11-4-16-2-7-18(44)8-3-16/h2-12,15,22-23,27-29,32-37,39,41-45,47-50,52-57H,13-14H2,1H3/b11-4+/t15-,22-,23-,27-,28-,29-,32+,33+,34+,35-,36+,37-,39+,41-,42-/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)O)O |
| Nring | 7.0 |
| 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