Neocomplanoside
PubChem CID: 5487254
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| Compound Synonyms | Neocomplanoside, 123442-25-1, DTXSID60154013, [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxochromen-3-yl]oxyoxan-2-yl]methyl acetate, 4H-1-Benzopyran-4-one, 3-((6-O-acetyl-beta-D-glucopyranosyl)oxy)-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-, ((2R,3S,4R,5R,6S)-3,4,5-Trihydroxy-6-((5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxo-4H-chromen-3-yl)oxy)oxan-2-yl)methyl acetic acid, ((2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxochromen-3-yl)oxyoxan-2-yl)methyl acetate, [(2R,3S,4R,5R,6S)-3,4,5-Trihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxo-4H-chromen-3-yl]oxy}oxan-2-yl]methyl acetic acid, DTXCID4076504 |
|---|---|
| Topological Polar Surface Area | 181.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 837.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxochromen-3-yl]oxyoxan-2-yl]methyl acetate |
| Prediction Hob | 0.0 |
| Xlogp | 1.1 |
| Molecular Formula | C24H24O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DDGCBCUITQFEFG-ZTHZTRLZSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -4.398 |
| Rotatable Bond Count | 7.0 |
| Logd | 1.572 |
| Compound Name | Neocomplanoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 504.127 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 504.127 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 504.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.1431416888888895 |
| Inchi | InChI=1S/C24H24O12/c1-10(25)33-9-16-18(28)20(30)21(31)24(35-16)36-23-19(29)17-14(27)7-13(32-2)8-15(17)34-22(23)11-3-5-12(26)6-4-11/h3-8,16,18,20-21,24,26-28,30-31H,9H2,1-2H3/t16-,18-,20+,21-,24+/m1/s1 |
| Smiles | CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)OC)C4=CC=C(C=C4)O)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Astragalus Complanatus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Ligusticum Sinense (Plant) Rel Props:Source_db:cmaup_ingredients