Mulberroside C
PubChem CID: 190453
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| Compound Synonyms | Mulberroside C, 102841-43-0, (2S,3R,4S,5R)-2-[3-hydroxy-5-(6-hydroxy-7,7-dimethyl-5,6-dihydrofuro[3,2-g]chromen-2-yl)phenoxy]oxane-3,4,5-triol, MulberrosideC, Mulberroside-C, (2S,3R,4S,5R)-2-(3-hydroxy-5-(6-hydroxy-7,7-dimethyl-5,6-dihydrofuro(3,2-g)chromen-2-yl)phenoxy)oxane-3,4,5-triol, DTXSID10908083, HY-N0620, AKOS030573627, AC-34738, DA-75804, MS-28377, CS-0009615, (2S,3R,4S,5R)-2-(3-HYDROXY-5-{11-HYDROXY-12,12-DIMETHYL-4,13-DIOXATRICYCLO[7.4.0.0(3),?]TRIDECA-1(9),2,5,7-TETRAEN-5-YL}PHENOXY)OXANE-3,4,5-TRIOL, 3-Hydroxy-5-(6-hydroxy-7,7-dimethyl-6,7-dihydro-5H-furo[3,2-g][1]benzopyran-2-yl)phenyl pentopyranoside |
|---|---|
| Topological Polar Surface Area | 142.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 689.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (2S,3R,4S,5R)-2-[3-hydroxy-5-(6-hydroxy-7,7-dimethyl-5,6-dihydrofuro[3,2-g]chromen-2-yl)phenoxy]oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 1.5 |
| Molecular Formula | C24H26O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OHVJCFZJKPEJRL-BOWLQXBNSA-N |
| Fcsp3 | 0.4166666666666667 |
| Logs | -3.945 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.677 |
| Compound Name | Mulberroside C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 458.158 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 458.158 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 458.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.791034236363638 |
| Inchi | InChI=1S/C24H26O9/c1-24(2)20(27)7-12-3-11-6-17(32-18(11)9-19(12)33-24)13-4-14(25)8-15(5-13)31-23-22(29)21(28)16(26)10-30-23/h3-6,8-9,16,20-23,25-29H,7,10H2,1-2H3/t16-,20?,21+,22-,23+/m1/s1 |
| Smiles | CC1(C(CC2=C(O1)C=C3C(=C2)C=C(O3)C4=CC(=CC(=C4)O[C@H]5[C@@H]([C@H]([C@@H](CO5)O)O)O)O)O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Morus Alba (Plant) Rel Props:Source_db:cmaup_ingredients