Citrifolinoside
PubChem CID: 70680257
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| Compound Synonyms | Citrifolinoside, CHEBI:65637, methyl (1a'S,1b'S,2R,5'S,5a'S,6a'S)-5'-(beta-D-glucopyranosyloxy)-4-(3-hydroxy-4-methoxybenzoyl)-5-oxo-1a',5',5a',6a'-tetrahydro-1b'H,5H-spiro[furan-2,6'-oxireno[3,4]cyclopenta[1,2-c]pyran]-2'-carboxylate, methyl (1a'S,1b'S,2R,5'S,5a'S,6a'S)-5'-(beta-D-glucopyranosyloxy)-4-(3-hydroxy-4-methoxybenzoyl)-5-oxo-1a',5',5a',6a'-tetrahydro-1b'H,5H-spiro(furan-2,6'-oxireno(3,4)cyclopenta(1,2-c)pyran)-2'-carboxylate, methyl (1S,2S,4S,5R,6S,7S)-7-((2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl)oxy-4'-(3-hydroxy-4-methoxybenzoyl)-5'-oxospiro(3,8-dioxatricyclo(4.4.0.02,4)dec-9-ene-5,2'-furan)-10-carboxylate, methyl (1S,2S,4S,5R,6S,7S)-7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]oxy-4'-(3-hydroxy-4-methoxybenzoyl)-5'-oxospiro[3,8-dioxatricyclo[4.4.0.02,4]dec-9-ene-5,2'-furan]-10-carboxylate, Q27134105 |
|---|---|
| Topological Polar Surface Area | 209.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1200.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | methyl (1S,2S,4S,5R,6S,7S)-7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]oxy-4'-(3-hydroxy-4-methoxybenzoyl)-5'-oxospiro[3,8-dioxatricyclo[4.4.0.02,4]dec-9-ene-5,2'-furan]-10-carboxylate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | -0.6 |
| Is Pains | False |
| Molecular Formula | C28H30O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NUMSWUCLFNXPFE-WVQLPIEPSA-N |
| Fcsp3 | 0.5357142857142857 |
| Rotatable Bond Count | 9.0 |
| Compound Name | Citrifolinoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 606.158 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 606.158 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 606.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.725460413953491 |
| Inchi | InChI=1S/C28H30O15/c1-36-14-5-4-10(6-13(14)30)18(31)11-7-28(43-25(11)35)17-16(21-23(28)41-21)12(24(34)38-3)9-39-26(17)42-27-22(37-2)20(33)19(32)15(8-29)40-27/h4-7,9,15-17,19-23,26-27,29-30,32-33H,8H2,1-3H3/t15-,16-,17-,19-,20+,21+,22-,23+,26+,27+,28-/m1/s1 |
| Smiles | CO[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2[C@H]3[C@H]([C@H]4[C@@H]([C@@]35C=C(C(=O)O5)C(=O)C6=CC(=C(C=C6)OC)O)O4)C(=CO2)C(=O)OC)CO)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Morinda Citrifolia (Plant) Rel Props:Source_db:cmaup_ingredients