Sanguisorbin E
PubChem CID: 71587115
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| Compound Synonyms | Sanguisorbin E, UNII-89YL1620MV, 89YL1620MV, 33055-20-8, DTXSID60186713, [(2S,3R,4S,5R,6R)-4-acetyloxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-10-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate, URS-12-EN-28-OIC ACID, 3-(.BETA.-L-ARABINOPYRANOSYLOXY)-, 3-O-ACETYL-.BETA.-D-GLUCOPYRANOSYL ESTER, (3.BETA.)-, ((2S,3R,4S,5R,6R)-4-acetyloxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl) (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-10-((2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl)oxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate, DTXCID00109204, CHEBI:192071, Q27270073, URS-12-EN-28-OIC ACID, 3-(BETA-L-ARABINOPYRANOSYLOXY)-, 3-O-ACETYL-BETA-D-GLUCOPYRANOSYL ESTER, (3BETA)- |
|---|---|
| Topological Polar Surface Area | 202.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 56.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1530.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 19.0 |
| Iupac Name | [(2S,3R,4S,5R,6R)-4-acetyloxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-10-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 4.6 |
| Is Pains | False |
| Molecular Formula | C43H68O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SWZMTTVYUGMJST-REBHWVKHSA-N |
| Fcsp3 | 0.9069767441860463 |
| Rotatable Bond Count | 8.0 |
| Compound Name | Sanguisorbin E |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 792.466 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 792.466 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 793.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 19.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.120324800000002 |
| Inchi | InChI=1S/C43H68O13/c1-21-11-16-43(38(51)56-37-34(50)35(53-23(3)45)32(48)26(19-44)54-37)18-17-41(7)24(30(43)22(21)2)9-10-28-40(6)14-13-29(39(4,5)27(40)12-15-42(28,41)8)55-36-33(49)31(47)25(46)20-52-36/h9,21-22,25-37,44,46-50H,10-20H2,1-8H3/t21-,22+,25+,26-,27+,28-,29+,30+,31+,32-,33-,34-,35+,36-,37+,40+,41-,42-,43+/m1/s1 |
| Smiles | C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@@H]6[C@@H]([C@H]([C@H](CO6)O)O)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)OC(=O)C)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sanguisorba Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all