Dipsacus saponin X
PubChem CID: 162639188
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| Compound Synonyms | Dipsacus saponin X, 146100-01-8, FS-8434 |
|---|---|
| Topological Polar Surface Area | 630.0 |
| Hydrogen Bond Donor Count | 23.0 |
| Heavy Atom Count | 116.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 3320.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 47.0 |
| Iupac Name | [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6S)-4-[(2S,3R,4R,5R,6R)-5-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | -7.2 |
| Molecular Formula | C76H124O40 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RJOAIWBTHLIPGM-QXQIGXQESA-N |
| Fcsp3 | 0.9605263157894736 |
| Logs | -4.883 |
| Rotatable Bond Count | 22.0 |
| Logd | 3.113 |
| Compound Name | Dipsacus saponin X |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1676.77 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1676.77 |
| Hydrogen Bond Acceptor Count | 40.0 |
| Molecular Weight | 1677.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 47.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.241685600000005 |
| Inchi | InChI=1S/C76H124O40/c1-27-40(83)46(89)52(95)64(104-27)114-60-56(99)68(108-35(22-79)58(60)112-65-54(97)49(92)57(34(21-78)107-65)111-63-50(93)42(85)31(81)23-101-63)113-59-41(84)28(2)105-67(55(59)98)115-61-43(86)32(82)24-102-69(61)110-39-12-13-72(5)37(73(39,6)26-80)11-14-75(8)38(72)10-9-29-30-19-71(3,4)15-17-76(30,18-16-74(29,75)7)70(100)116-66-53(96)48(91)45(88)36(109-66)25-103-62-51(94)47(90)44(87)33(20-77)106-62/h9,27-28,30-69,77-99H,10-26H2,1-8H3/t27-,28-,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+,63-,64-,65-,66-,67-,68-,69-,72-,73-,74+,75+,76-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@@H](CO4)O)O)O)O)O)CO)O[C@@H]5[C@H]([C@@H](O[C@H]([C@@H]5O)O[C@@H]6[C@H]([C@H](CO[C@H]6O[C@H]7CC[C@]8([C@H]([C@]7(C)CO)CC[C@@]9([C@@H]8CC=C1[C@]9(CC[C@@]2([C@H]1CC(CC2)(C)C)C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O)C)C)C)O)O)C)O)O)O)O)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dipsacus Asperoides (Plant) Rel Props:Source_db:cmaup_ingredients