Madlongiside B
PubChem CID: 21628394
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| Compound Synonyms | MADLONGISIDE B, 312959-41-4, ((2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl) (4aS,6aR,6aS,6bR,8R,8aR,9R,10R,12aR,14bS)-8-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-11-oxo-10-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-3,4,5,6,6a,7,8,8a,10,12,13,14b-dodecahydro-1H-picene-4a-carboxylate, [(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8R,8aR,9R,10R,12aR,14bS)-8-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-11-oxo-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5,6,6a,7,8,8a,10,12,13,14b-dodecahydro-1H-picene-4a-carboxylate, CHEMBL504216, DTXSID301022135, NS00125104 |
|---|---|
| Topological Polar Surface Area | 253.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 56.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1570.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 19.0 |
| Iupac Name | [(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8R,8aR,9R,10R,12aR,14bS)-8-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-11-oxo-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5,6,6a,7,8,8a,10,12,13,14b-dodecahydro-1H-picene-4a-carboxylate |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 0.6 |
| Is Pains | False |
| Molecular Formula | C41H64O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RRAYNNCQLLWTEX-WAHOYXJUSA-N |
| Fcsp3 | 0.902439024390244 |
| Rotatable Bond Count | 7.0 |
| Compound Name | Madlongiside B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 796.425 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 796.425 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 796.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 19.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.7096776000000045 |
| Inchi | InChI=1S/C41H64O15/c1-36(2)9-11-41(35(52)56-33-29(50)26(47)23(46)17-53-33)12-10-39(5)19(20(41)13-36)7-8-25-37(3)14-22(45)32(38(4,18-43)31(37)21(44)15-40(25,39)6)55-34-30(51)28(49)27(48)24(16-42)54-34/h7,20-21,23-34,42-44,46-51H,8-18H2,1-6H3/t20-,21+,23-,24+,25+,26-,27+,28-,29+,30+,31+,32-,33-,34-,37+,38-,39+,40+,41-/m0/s1 |
| Smiles | C[C@@]12CC[C@]3(CCC(C[C@H]3C1=CC[C@H]4[C@]2(C[C@H]([C@@H]5[C@@]4(CC(=O)[C@@H]([C@@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)O)C)(C)C)C(=O)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Madhuca Longifolia (Plant) Rel Props:Source_db:cmaup_ingredients