Leucasperoside A
PubChem CID: 11844112
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| Compound Synonyms | LEUCASPEROSIDE A, (2S,4aS,4bR,7R,10aR)-2-((2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxymethyl)oxan-2-yl)oxyoxan-2-yl)oxy-7-ethenyl-1,1,4a,7-tetramethyl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-9-one, (2S,4aS,4bR,7R,10aR)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-7-ethenyl-1,1,4a,7-tetramethyl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-9-one, CHEMBL501265, 907595-32-8 |
|---|---|
| Topological Polar Surface Area | 275.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 55.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1410.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 20.0 |
| Iupac Name | (2S,4aS,4bR,7R,10aR)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-7-ethenyl-1,1,4a,7-tetramethyl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-9-one |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | -0.8 |
| Is Pains | False |
| Molecular Formula | C38H60O17 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IJHQXIGMGPMLPO-GIDJEDNVSA-N |
| Fcsp3 | 0.868421052631579 |
| Rotatable Bond Count | 10.0 |
| Compound Name | Leucasperoside A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 788.383 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 788.383 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 788.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 20.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.592262200000004 |
| Inchi | InChI=1S/C38H60O17/c1-6-37(4)9-7-17-16(12-37)18(41)11-22-36(2,3)23(8-10-38(17,22)5)54-35-32(29(47)25(43)20(14-40)52-35)55-34-31(49)28(46)26(44)21(53-34)15-50-33-30(48)27(45)24(42)19(13-39)51-33/h6,12,17,19-35,39-40,42-49H,1,7-11,13-15H2,2-5H3/t17-,19+,20+,21+,22-,23-,24+,25+,26+,27-,28-,29-,30+,31+,32+,33+,34-,35-,37-,38+/m0/s1 |
| Smiles | C[C@@]1(CC[C@H]2C(=C1)C(=O)C[C@@H]3[C@@]2(CC[C@@H](C3(C)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O)C)C=C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Leucas Aspera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all