Shomaside A
PubChem CID: 46209783
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| Compound Synonyms | Shomaside A, (2R,3S)-2-((3,4-dihydroxyphenyl)methyl)-2-hydroxy-3-((E)-3-(3-methoxy-4-((2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyphenyl)prop-2-enoyl)oxybutanedioic acid, (2R,3S)-2-[(3,4-dihydroxyphenyl)methyl]-2-hydroxy-3-[(E)-3-[3-methoxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyl]oxybutanedioic acid, CHEMBL1096589 |
|---|---|
| Topological Polar Surface Area | 270.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 990.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (2R,3S)-2-[(3,4-dihydroxyphenyl)methyl]-2-hydroxy-3-[(E)-3-[3-methoxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyl]oxybutanedioic acid |
| Prediction Hob | 0.0 |
| Xlogp | -0.3 |
| Molecular Formula | C27H30O16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AVWHRYVRVICHPX-DCUOCARWSA-N |
| Fcsp3 | 0.3703703703703703 |
| Logs | -1.871 |
| Rotatable Bond Count | 13.0 |
| Logd | -0.126 |
| Compound Name | Shomaside A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 610.153 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 610.153 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 610.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.7532418279069795 |
| Inchi | InChI=1S/C27H30O16/c1-40-17-9-12(3-6-16(17)41-25-22(34)21(33)20(32)18(11-28)42-25)4-7-19(31)43-23(24(35)36)27(39,26(37)38)10-13-2-5-14(29)15(30)8-13/h2-9,18,20-23,25,28-30,32-34,39H,10-11H2,1H3,(H,35,36)(H,37,38)/b7-4+/t18-,20+,21+,22-,23-,25-,27-/m1/s1 |
| Smiles | COC1=C(C=CC(=C1)/C=C/C(=O)O[C@H](C(=O)O)[C@](CC2=CC(=C(C=C2)O)O)(C(=O)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 Cimicifuga Heracleifolia (Plant) Rel Props:Source_db:cmaup_ingredients