Leucasperoside C
PubChem CID: 11844237
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| Compound Synonyms | LEUCASPEROSIDE C, CHEMBL506224 |
|---|---|
| Topological Polar Surface Area | 255.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 54.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1390.0 |
| 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-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-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 | -0.3 |
| Is Pains | False |
| Molecular Formula | C38H60O16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DYQUUDTVSYFIFR-FWDXNEEQSA-N |
| Fcsp3 | 0.868421052631579 |
| Rotatable Bond Count | 9.0 |
| Compound Name | Leucasperoside C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 772.388 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 772.388 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 772.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 20.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.874068400000005 |
| Inchi | InChI=1S/C38H60O16/c1-7-37(5)10-8-18-17(13-37)19(40)12-22-36(3,4)23(9-11-38(18,22)6)53-35-32(54-34-31(48)27(44)24(41)16(2)50-34)29(46)26(43)21(52-35)15-49-33-30(47)28(45)25(42)20(14-39)51-33/h7,13,16,18,20-35,39,41-48H,1,8-12,14-15H2,2-6H3/t16-,18-,20+,21+,22-,23-,24-,25+,26+,27+,28-,29-,30+,31+,32+,33+,34-,35-,37-,38+/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3CC[C@@]4([C@H]5CC[C@](C=C5C(=O)C[C@H]4C3(C)C)(C)C=C)C)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O)O)O |
| 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