Dichotomoside A
PubChem CID: 11203673
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| Compound Synonyms | Dichotomoside A, 845673-17-8 |
|---|---|
| Topological Polar Surface Area | 213.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 796.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 3-[3-[5-(2-carboxyethyl)-3-methoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-hydroxy-5-methoxyphenyl]propanoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 0.5 |
| Molecular Formula | C26H32O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CMWSNZIIKSIMDM-OKOABTSWSA-N |
| Fcsp3 | 0.4615384615384615 |
| Logs | -2.77 |
| Rotatable Bond Count | 12.0 |
| Logd | 0.555 |
| Compound Name | Dichotomoside A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 552.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 552.184 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 552.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.818272907692309 |
| Inchi | InChI=1S/C26H32O13/c1-36-16-9-12(3-5-19(28)29)7-14(21(16)32)15-8-13(4-6-20(30)31)10-17(37-2)25(15)39-26-24(35)23(34)22(33)18(11-27)38-26/h7-10,18,22-24,26-27,32-35H,3-6,11H2,1-2H3,(H,28,29)(H,30,31)/t18-,22-,23+,24-,26+/m1/s1 |
| Smiles | COC1=CC(=CC(=C1O)C2=C(C(=CC(=C2)CCC(=O)O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)CCC(=O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Stellaria Dichotoma (Plant) Rel Props:Source_db:cmaup_ingredients