Shomaside D
PubChem CID: 46209908
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| Compound Synonyms | Shomaside D, 3-hydroxy-2-((4-hydroxyphenyl)methyl)-4-methoxy-2-((E)-3-(3-methoxy-4-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyphenyl)prop-2-enoyl)oxy-4-oxobutanoic acid, 3-hydroxy-2-[(4-hydroxyphenyl)methyl]-4-methoxy-2-[(E)-3-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyl]oxy-4-oxobutanoic acid, CHEMBL1096592 |
|---|---|
| Topological Polar Surface Area | 239.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 966.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 3-hydroxy-2-[(4-hydroxyphenyl)methyl]-4-methoxy-2-[(E)-3-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyl]oxy-4-oxobutanoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 0.3 |
| Molecular Formula | C28H32O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SWZFUPSKOHNPFU-JUHWEFMQSA-N |
| Fcsp3 | 0.3928571428571428 |
| Logs | -2.735 |
| Rotatable Bond Count | 14.0 |
| Logd | -0.146 |
| Compound Name | Shomaside D |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 608.174 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 608.174 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 608.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.1097154279069796 |
| Inchi | InChI=1S/C28H32O15/c1-39-18-11-14(5-9-17(18)41-26-23(34)22(33)21(32)19(13-29)42-26)6-10-20(31)43-28(27(37)38,24(35)25(36)40-2)12-15-3-7-16(30)8-4-15/h3-11,19,21-24,26,29-30,32-35H,12-13H2,1-2H3,(H,37,38)/b10-6+/t19-,21-,22+,23-,24?,26-,28?/m1/s1 |
| Smiles | COC1=C(C=CC(=C1)/C=C/C(=O)OC(CC2=CC=C(C=C2)O)(C(C(=O)OC)O)C(=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Actaea Cimicifuga (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Actaea Dahurica (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Angelica Dahurica (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Cimicifuga Foetida (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Cimicifuga Heracleifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Cimicifuga Japonica (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Cimicifuga Racemosa (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Gentiana Dahurica (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Pulsatilla Dahurica (Plant) Rel Props:Reference: