Luzonoside C
PubChem CID: 11180187
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | LUZONOSIDE C, methyl (1S,4aS,7S,7aS)-7-(((E)-3-(4-hydroxyphenyl)prop-2-enoyl)oxymethyl)-1-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-1,4a,5,6,7,7a-hexahydrocyclopenta(c)pyran-4-carboxylate, methyl (1S,4aS,7S,7aS)-7-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate, SCHEMBL421025, CHEMBL486261, 799764-43-5 |
|---|---|
| Topological Polar Surface Area | 181.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 881.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Uniprot Id | n.a. |
| Iupac Name | methyl (1S,4aS,7S,7aS)-7-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 0.9 |
| Molecular Formula | C26H32O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | COQOXCPEJJIULA-UZXSJDMESA-N |
| Fcsp3 | 0.5384615384615384 |
| Logs | -2.379 |
| Rotatable Bond Count | 10.0 |
| Logd | 2.039 |
| Compound Name | Luzonoside C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 536.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 536.189 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 536.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.1588281052631593 |
| Inchi | InChI=1S/C26H32O12/c1-34-24(33)17-12-36-25(38-26-23(32)22(31)21(30)18(10-27)37-26)20-14(5-8-16(17)20)11-35-19(29)9-4-13-2-6-15(28)7-3-13/h2-4,6-7,9,12,14,16,18,20-23,25-28,30-32H,5,8,10-11H2,1H3/b9-4+/t14-,16-,18-,20-,21-,22+,23-,25+,26+/m1/s1 |
| Smiles | COC(=O)C1=CO[C@H]([C@H]2[C@@H]1CC[C@@H]2COC(=O)/C=C/C3=CC=C(C=C3)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Viburnum Luzonicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all