Pulsatilloside E
PubChem CID: 10909416
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| Compound Synonyms | Pulsatilloside E, 366814-43-9, Chinensioside B, Pulchinenoside E, CHEMBL509384, DTXSID901316829, AKOS040760655, DA-57233, TS-10127, HY-125702, CS-0093087, 3-O-(beta-D-Glucopyranosyl(1-->4))(alpha-L-rhamnopyranosyl(1-->2))-alpha-L-arabinopyranosyl-23-hydroxybetulinic acid 28-O-alpha-L-rhamnopyranosyl(1-->4)-beta-D-glucopyranosyl(1-->6)-beta-D-glucopyranosyl ester, 3-O-D-glucopyranosyl( 1 inverted exclamation marku3)-L-rhamnopyranosyl(1 inverted exclamation marku2)-L-arabinopyranosyl lupinic acid C 28-O-rhamnopyranosyl(1 inverted exclamation marku4)glucopyranosyl(1 inverted exclamation marku6)glucopyranoside |
|---|---|
| Topological Polar Surface Area | 492.0 |
| Hydrogen Bond Donor Count | 18.0 |
| Heavy Atom Count | 96.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2670.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 40.0 |
| Iupac Name | [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (1R,3aS,5aR,5bR,7aR,8R,9S,11aR,11bR,13aR,13bR)-8-(hydroxymethyl)-9-[(2S,3R,4S,5S)-4-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | -2.8 |
| Is Pains | False |
| Molecular Formula | C65H106O31 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WKNXZHOQPHRDKT-RUGHYGOFSA-N |
| Fcsp3 | 0.953846153846154 |
| Rotatable Bond Count | 18.0 |
| Compound Name | Pulsatilloside E |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1382.67 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 1382.67 |
| Hydrogen Bond Acceptor Count | 31.0 |
| Molecular Weight | 1383.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 40.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.446998400000009 |
| Inchi | InChI=1S/C65H106O31/c1-24(2)27-11-16-65(60(84)96-58-50(82)45(77)40(72)31(91-58)21-85-54-51(83)46(78)52(30(20-67)90-54)94-55-47(79)42(74)37(69)25(3)87-55)18-17-63(7)28(36(27)65)9-10-34-61(5)14-13-35(62(6,23-68)33(61)12-15-64(34,63)8)93-59-53(95-56-48(80)43(75)38(70)26(4)88-56)41(73)32(22-86-59)92-57-49(81)44(76)39(71)29(19-66)89-57/h25-59,66-83H,1,9-23H2,2-8H3/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-,61-,62-,63+,64+,65-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)[C@]45CC[C@H]([C@@H]4[C@H]6CC[C@@H]7[C@]8(CC[C@@H]([C@@]([C@@H]8CC[C@]7([C@@]6(CC5)C)C)(C)CO)O[C@H]9[C@@H]([C@H]([C@H](CO9)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]([C@@H](O1)C)O)O)O)C)C(=C)C)O)O)O)CO)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pulsatilla Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients