Bacopaside Ii
PubChem CID: 9876264
Connections displayed (default: 10).
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| Compound Synonyms | bacopaside II, 382146-66-9, BACOPASIDE II(P), Bacopaside ii, (-)-, ZO6L404Y9T, UNII-ZO6L404Y9T, Bacopaside II (constituent of bacopa) [DSC], 3-O-alpha-L-arabinofuranosyl-(1-2)-(beta-D-glucopyranosyl (1-3))-beta-D-glucopyranosyl pseudo-jujubogenin, Bacopaside II (Standard), GTPL13096, HY-N6016R, DTXSID201347350, HY-N6016, AKOS040760287, AS-82707, DA-71269, XB177549, BACOPASIDE II (CONSTITUENT OF BACOPA), CS-0032179, Q27295806 |
|---|---|
| Topological Polar Surface Area | 276.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 65.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1770.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 25.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-5-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-2-(hydroxymethyl)-6-[[(1S,2R,5R,7S,10R,11R,14R,15S,16S,17R,20R)-16-hydroxy-2,6,6,10,16-pentamethyl-17-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 2.0 |
| Molecular Formula | C47H76O18 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WZWPYJOPCULCLQ-UOXCDNDQSA-N |
| Fcsp3 | 0.9574468085106383 |
| Logs | -3.187 |
| Rotatable Bond Count | 10.0 |
| Logd | 2.038 |
| Compound Name | Bacopaside Ii |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 928.503 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 928.503 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 929.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 25.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.181563400000004 |
| Inchi | InChI=1S/C47H76O18/c1-21(2)14-22-18-58-47-19-46(20-59-47)23(38(47)45(22,7)57)8-9-28-43(5)12-11-29(42(3,4)27(43)10-13-44(28,46)6)63-41-37(65-39-34(55)31(52)25(16-49)61-39)36(32(53)26(17-50)62-41)64-40-35(56)33(54)30(51)24(15-48)60-40/h14,22-41,48-57H,8-13,15-20H2,1-7H3/t22-,23-,24-,25+,26-,27+,28-,29+,30-,31+,32-,33+,34-,35-,36+,37-,38+,39+,40+,41+,43+,44-,45+,46+,47-/m1/s1 |
| Smiles | CC(=C[C@@H]1CO[C@]23C[C@]4(CO2)[C@@H]([C@H]3[C@@]1(C)O)CC[C@H]5[C@]4(CC[C@@H]6[C@@]5(CC[C@@H](C6(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H](O9)CO)O)O)C)C)C |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Catananche Caerulea (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Cirsium Wallichii (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Corydalis Calliantha (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Fritillaria Cirrhosa (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Phebalium Whitei (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Rosa Agrestis (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Rumex Nepalensis (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Salvia Urolepis (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Samadera Indica (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Strychnos Ligustrina (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Veronica Kellereri (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Vitis Betulifolia (Plant) Rel Props:Source_db:cmaup_ingredients