(2S,4aS,6aR,6aS,6bR,8aR,9R,10R,11S,12aR,14bR)-10-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-11-hydroxy-9-(hydroxymethyl)-2-methoxycarbonyl-4a,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid
PubChem CID: 24721282
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| Compound Synonyms | Phytolaccasaponin E, Phytolaccoside E, OE33280, AC-34725 |
|---|---|
| Topological Polar Surface Area | 262.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 58.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1610.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 20.0 |
| Iupac Name | (2S,4aS,6aR,6aS,6bR,8aR,9R,10R,11S,12aR,14bR)-10-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-11-hydroxy-9-(hydroxymethyl)-2-methoxycarbonyl-4a,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 1.7 |
| Molecular Formula | C42H66O16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LCWHVPVEMRQLCE-OWRBLJEPSA-N |
| Fcsp3 | 0.9047619047619048 |
| Logs | -3.067 |
| Rotatable Bond Count | 9.0 |
| Logd | 1.095 |
| Compound Name | (2S,4aS,6aR,6aS,6bR,8aR,9R,10R,11S,12aR,14bR)-10-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-11-hydroxy-9-(hydroxymethyl)-2-methoxycarbonyl-4a,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 826.435 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 826.435 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 827.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 20.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.4568388000000025 |
| Inchi | InChI=1S/C42H66O16/c1-37-11-13-40(4)20(21(37)15-42(14-12-37,35(51)52)36(53)54-6)7-8-26-38(2)16-22(45)32(39(3,19-44)25(38)9-10-41(26,40)5)58-33-30(49)28(47)24(18-55-33)57-34-31(50)29(48)27(46)23(17-43)56-34/h7,21-34,43-50H,8-19H2,1-6H3,(H,51,52)/t21-,22-,23+,24+,25+,26+,27+,28-,29-,30+,31+,32-,33-,34-,37-,38-,39-,40+,41+,42-/m0/s1 |
| Smiles | C[C@@]12CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@@H]([C@@H]([C@@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)C)C)[C@@H]1C[C@@](CC2)(C(=O)O)C(=O)OC)C |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Phytolacca Acinosa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Phytolacca Americana (Plant) Rel Props:Source_db:cmaup_ingredients