Palicoside
PubChem CID: 10029943
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| Compound Synonyms | Palicoside, (2S,3R,4S)-3-ethenyl-4-[[(1S)-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]methyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylic acid |
|---|---|
| Topological Polar Surface Area | 165.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 902.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (2S,3R,4S)-3-ethenyl-4-[[(1S)-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]methyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | -1.5 |
| Molecular Formula | C27H34N2O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AZBVCHVFXBXKII-NTXHKPOFSA-N |
| Fcsp3 | 0.5185185185185185 |
| Logs | -2.307 |
| Rotatable Bond Count | 7.0 |
| Logd | 0.747 |
| Compound Name | Palicoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 530.226 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 530.226 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 530.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.8726219578947383 |
| Inchi | InChI=1S/C27H34N2O9/c1-3-13-16(10-19-21-15(8-9-29(19)2)14-6-4-5-7-18(14)28-21)17(25(34)35)12-36-26(13)38-27-24(33)23(32)22(31)20(11-30)37-27/h3-7,12-13,16,19-20,22-24,26-28,30-33H,1,8-11H2,2H3,(H,34,35)/t13-,16+,19+,20-,22-,23+,24-,26+,27+/m1/s1 |
| Smiles | CN1CCC2=C([C@@H]1C[C@H]3[C@H]([C@@H](OC=C3C(=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C=C)NC5=CC=CC=C25 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Strychnos Vanprukii (Plant) Rel Props:Source_db:cmaup_ingredients