Ardisianoside H
PubChem CID: 16109782
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| Compound Synonyms | ARDISIANOSIDE H, CHEMBL374043, 932018-34-3 |
|---|---|
| Topological Polar Surface Area | 580.0 |
| Hydrogen Bond Donor Count | 21.0 |
| Heavy Atom Count | 107.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 3040.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 43.0 |
| Iupac Name | (1R,2R,4S,5R,8R,10S,13R,14R,17S,18R)-2-hydroxy-10-[(2S,3R,4S,5S)-4-hydroxy-5-[(2S,3R,4S,5R,6R)-5-hydroxy-4-[(2S,3R,4R,5R,6R)-3-hydroxy-6-(hydroxymethyl)-4,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-23-one |
| Prediction Hob | 0.0 |
| Xlogp | -5.1 |
| Molecular Formula | C70H114O37 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WCJAQHZDGNSJBM-BNJUBNBQSA-N |
| Fcsp3 | 0.9857142857142858 |
| Logs | -2.216 |
| Rotatable Bond Count | 19.0 |
| Logd | 0.072 |
| Compound Name | Ardisianoside H |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1546.7 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1546.7 |
| Hydrogen Bond Acceptor Count | 37.0 |
| Molecular Weight | 1547.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 43.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.936899000000006 |
| Inchi | InChI=1S/C70H114O37/c1-64(2)14-15-69-34(16-64)70(107-63(69)92)13-9-33-66(5)11-10-36(65(3,4)32(66)8-12-67(33,6)68(70,7)17-35(69)77)101-61-54(105-59-49(90)45(86)40(81)28(20-73)97-59)42(83)31(24-94-61)100-62-55(106-56-46(87)37(78)25(76)23-93-56)52(41(82)29(21-74)98-62)103-60-50(91)53(104-58-48(89)44(85)39(80)27(19-72)96-58)51(30(22-75)99-60)102-57-47(88)43(84)38(79)26(18-71)95-57/h25-62,71-91H,8-24H2,1-7H3/t25-,26-,27-,28-,29-,30-,31+,32+,33-,34-,35-,36+,37+,38-,39-,40-,41-,42+,43+,44+,45+,46-,47-,48-,49-,50-,51-,52+,53-,54-,55-,56+,57+,58+,59+,60+,61+,62+,66+,67-,68+,69-,70+/m1/s1 |
| Smiles | C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC[C@@]45[C@]3(C[C@H]([C@@]6([C@H]4CC(CC6)(C)C)C(=O)O5)O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@H](CO7)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O |
| Nring | 13.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ardisia Japonica (Plant) Rel Props:Source_db:cmaup_ingredients