Kalopanax-Saponin F Methyl Ester
PubChem CID: 56683050
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL1834951, Kalopanax-Saponin F Methyl Ester |
|---|---|
| Topological Polar Surface Area | 360.0 |
| Hydrogen Bond Donor Count | 12.0 |
| Heavy Atom Count | 77.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2160.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 27.0 |
| Iupac Name | methyl (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylate |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 1.5 |
| Is Pains | False |
| Molecular Formula | C54H86O23 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GDOPGDHWLRJHTG-PEZFIIDJSA-N |
| Fcsp3 | 0.925925925925926 |
| Rotatable Bond Count | 13.0 |
| Compound Name | Kalopanax-Saponin F Methyl Ester |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1102.56 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 1102.56 |
| Hydrogen Bond Acceptor Count | 23.0 |
| Molecular Weight | 1103.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 27.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.792405800000003 |
| Inchi | InChI=1S/C54H86O23/c1-49(2)15-17-54(48(68)77-46-38(65)35(62)33(60)27(21-56)72-46)18-16-52(6)23(24(54)19-49)9-10-29-51(5)13-12-30(50(3,4)28(51)11-14-53(29,52)7)73-47-42(76-44-36(63)31(58)25(57)22-70-44)40(39(66)41(75-47)43(67)69-8)74-45-37(64)34(61)32(59)26(20-55)71-45/h9,24-42,44-47,55-66H,10-22H2,1-8H3/t24-,25-,26+,27+,28-,29+,30-,31-,32+,33+,34-,35-,36+,37+,38+,39-,40-,41-,42+,44-,45-,46-,47+,51-,52+,53+,54-/m0/s1 |
| Smiles | C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)OC)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O[C@H]9[C@@H]([C@H]([C@H](CO9)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aralia Elata (Plant) Rel Props:Source_db:cmaup_ingredients