Isoangoroside C
PubChem CID: 71433809
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Isoangoroside C, BCP14177, 5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-2-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-3-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
|---|---|
| Topological Polar Surface Area | 282.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 55.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1210.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Class | Organooxygen compounds |
| Xlogp | -1.4 |
| Superclass | Organic oxygen compounds |
| Subclass | Carbohydrates and carbohydrate conjugates |
| Molecular Formula | C36H48O19 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KLQXMRBGMLHBBQ-UHFFFAOYSA-N |
| Fcsp3 | 0.5833333333333334 |
| Logs | -2.036 |
| Rotatable Bond Count | 15.0 |
| Logd | 1.234 |
| Synonyms | Isoangoroside C, 5-Hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-2-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-3-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid |
| Compound Name | Isoangoroside C |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 784.279 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 784.279 |
| Hydrogen Bond Acceptor Count | 19.0 |
| Molecular Weight | 784.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Esol | -3.0075727454545484 |
| Inchi | InChI=1S/C36H48O19/c1-16-26(41)28(43)30(45)36(52-16)55-33-31(46)35(49-11-10-18-5-8-22(47-2)20(38)12-18)53-24(15-51-34-29(44)27(42)21(39)14-50-34)32(33)54-25(40)9-6-17-4-7-19(37)23(13-17)48-3/h4-9,12-13,16,21,24,26-39,41-46H,10-11,14-15H2,1-3H3 |
| Smiles | CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C=CC3=CC(=C(C=C3)O)OC)COC4C(C(C(CO4)O)O)O)OCCC5=CC(=C(C=C5)OC)O)O)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Oligosaccharides |
- 1. Outgoing r'ship
FOUND_INto/from Scrophularia Buergeriana (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Scrophularia Ningpoensis (Plant) Rel Props:Source_db:cmaup_ingredients