Asperosaponin IV
PubChem CID: 102364528
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| Compound Synonyms | Asperosaponin IV, 126778-93-6, 4/'-O-Acetyl-akebia saponin D, [(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] (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4R,5S)-5-acetyloxy-3,4-dihydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate, AKOS040762526, CS-0032169 |
|---|---|
| Topological Polar Surface Area | 301.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 68.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1880.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 23.0 |
| Iupac Name | [(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] (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4R,5S)-5-acetyloxy-3,4-dihydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 1.4 |
| Is Pains | False |
| Molecular Formula | C49H78O19 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PTXSSSQCWMXORJ-BDZWXYPZSA-N |
| Fcsp3 | 0.9183673469387756 |
| Rotatable Bond Count | 12.0 |
| Compound Name | Asperosaponin IV |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 970.514 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 970.514 |
| Hydrogen Bond Acceptor Count | 19.0 |
| Molecular Weight | 971.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 23.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.925892800000005 |
| Inchi | InChI=1S/C49H78O19/c1-23(52)64-27-20-63-41(37(58)34(27)55)67-31-11-12-45(4)29(46(31,5)22-51)10-13-48(7)30(45)9-8-24-25-18-44(2,3)14-16-49(25,17-15-47(24,48)6)43(61)68-42-39(60)36(57)33(54)28(66-42)21-62-40-38(59)35(56)32(53)26(19-50)65-40/h8,25-42,50-51,53-60H,9-22H2,1-7H3/t25-,26+,27-,28+,29+,30+,31-,32+,33+,34-,35-,36-,37+,38+,39+,40+,41-,42-,45-,46-,47+,48+,49-/m0/s1 |
| Smiles | CC(=O)O[C@H]1CO[C@H]([C@@H]([C@H]1O)O)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]4([C@@H]3CC=C5[C@]4(CC[C@@]6([C@H]5CC(CC6)(C)C)C(=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O)C)C)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dipsacus Asperoides (Plant) Rel Props:Source_db:cmaup_ingredients