Khayanoside
PubChem CID: 11114941
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| Compound Synonyms | khayanoside, methyl (1aS,4S,4aS,7R,8R,8aR)-4-(furan-3-yl)-4a,8-dimethyl-2-oxo-7-[(1R,6R)-1,5,5-trimethyl-4-oxo-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclohex-2-en-1-yl]-4,5,6,7-tetrahydro-1aH-oxireno[2,3-d]isochromene-8-carboxylate, methyl (1aS,4S,4aS,7R,8R,8aR)-4-(furan-3-yl)-4a,8-dimethyl-2-oxo-7-((1R,6R)-1,5,5-trimethyl-4-oxo-6-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxymethyl)cyclohex-2-en-1-yl)-4,5,6,7-tetrahydro-1aH-oxireno(2,3-d)isochromene-8-carboxylate, Methyl (1R,3S,6R,7S,10R,11R)-6-(furan-3-yl)-7,11-dimethyl-4-oxo-10-((1R,6S)-1,5,5-trimethyl-4-oxo-6-((((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)methyl)cyclohex-2-en-1-yl)-2,5-dioxatricyclo(5.4.0.0,)undecane-11-carboxylic acid, Methyl (1R,3S,6R,7S,10R,11R)-6-(furan-3-yl)-7,11-dimethyl-4-oxo-10-[(1R,6S)-1,5,5-trimethyl-4-oxo-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)cyclohex-2-en-1-yl]-2,5-dioxatricyclo[5.4.0.0,]undecane-11-carboxylic acid, CHEMBL450399, 345289-51-2 |
|---|---|
| Topological Polar Surface Area | 195.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1280.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | methyl (1aS,4S,4aS,7R,8R,8aR)-4-(furan-3-yl)-4a,8-dimethyl-2-oxo-7-[(1R,6R)-1,5,5-trimethyl-4-oxo-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclohex-2-en-1-yl]-4,5,6,7-tetrahydro-1aH-oxireno[2,3-d]isochromene-8-carboxylate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 1.4 |
| Is Pains | False |
| Molecular Formula | C33H44O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OOWUHRQISTYBRO-RRNCYJSUSA-N |
| Fcsp3 | 0.7272727272727273 |
| Rotatable Bond Count | 8.0 |
| Compound Name | Khayanoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 648.278 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 648.278 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 648.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.308987182608695 |
| Inchi | InChI=1S/C33H44O13/c1-29(2)19(15-43-27-23(38)22(37)21(36)17(13-34)44-27)30(3,10-8-20(29)35)18-7-11-31(4)24(16-9-12-42-14-16)45-26(39)25-33(31,46-25)32(18,5)28(40)41-6/h8-10,12,14,17-19,21-25,27,34,36-38H,7,11,13,15H2,1-6H3/t17-,18-,19+,21-,22+,23-,24+,25-,27-,30-,31+,32+,33-/m1/s1 |
| Smiles | C[C@@]12CC[C@@H]([C@@]([C@@]13[C@H](O3)C(=O)O[C@H]2C4=COC=C4)(C)C(=O)OC)[C@]5(C=CC(=O)C([C@@H]5CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)(C)C)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Khaya Senegalensis (Plant) Rel Props:Source_db:cmaup_ingredients