Buddlejasaponin Ia
PubChem CID: 54585758
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| Compound Synonyms | Buddlejasaponin Ia, CHEMBL1779149 |
|---|---|
| Topological Polar Surface Area | 366.0 |
| Hydrogen Bond Donor Count | 14.0 |
| Heavy Atom Count | 78.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2110.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 31.0 |
| Iupac Name | (2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6S)-6-[(2R,3R,4S,5S,6R)-2-[[(3S,4R,4aR,6aR,6bS,8S,8aS,12aS,14R,14aR,14bS)-8-hydroxy-4,8a-bis(hydroxymethyl)-14-methoxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-hydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | -0.8 |
| Is Pains | False |
| Molecular Formula | C55H92O23 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MFQPZHHPPZZFRD-OZOLABOMSA-N |
| Fcsp3 | 0.9636363636363636 |
| Rotatable Bond Count | 13.0 |
| Compound Name | Buddlejasaponin Ia |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1120.6 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 1120.6 |
| Hydrogen Bond Acceptor Count | 23.0 |
| Molecular Weight | 1121.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 31.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.4490716 |
| Inchi | InChI=1S/C55H92O23/c1-23-33(61)36(64)39(67)46(71-23)76-42-29(20-57)74-48(41(69)38(42)66)77-43-34(62)24(2)72-49(44(43)78-47-40(68)37(65)35(63)28(19-56)73-47)75-32-11-12-51(5)30(52(32,6)21-58)10-13-53(7)45(51)27(70-9)16-25-26-17-50(3,4)14-15-55(26,22-59)31(60)18-54(25,53)8/h16,23-24,26-49,56-69H,10-15,17-22H2,1-9H3/t23-,24+,26-,27+,28+,29+,30+,31-,32-,33-,34-,35+,36+,37-,38+,39+,40+,41+,42+,43-,44+,45+,46-,47-,48-,49-,51-,52-,53+,54+,55+/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@H]3[C@H]([C@H](O[C@H]([C@@H]3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5CC[C@]6([C@H]([C@]5(C)CO)CC[C@@]7([C@@H]6[C@@H](C=C8[C@]7(C[C@@H]([C@@]9([C@H]8CC(CC9)(C)C)CO)O)C)OC)C)C)C)O)CO)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Buddleja Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients