Bacopasaponsin C
PubChem CID: 44421670
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| Compound Synonyms | bacopasaponsin C, (2R,3R,4S,5R,6R)-2-((2R,3R,4S,5S)-3-((2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl)oxy-5-hydroxy-2-(((1R,2R,5R,7S,10R,11R,14S,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, (2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5S)-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-2-[[(1R,2R,5R,7S,10R,11R,14S,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, CHEMBL225246 |
|---|---|
| Topological Polar Surface Area | 256.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 63.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1710.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 24.0 |
| Iupac Name | (2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5S)-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-2-[[(1R,2R,5R,7S,10R,11R,14S,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 | C46H74O17 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZOFQVMPJZHCDBS-IAYQANKQSA-N |
| Fcsp3 | 0.9565217391304348 |
| Logs | -3.362 |
| Rotatable Bond Count | 9.0 |
| Logd | 2.391 |
| Compound Name | Bacopasaponsin C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 898.493 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 898.493 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 899.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 24.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.1055022000000045 |
| Inchi | InChI=1S/C46H74O17/c1-21(2)14-22-17-57-46-19-45(20-58-46)23(37(46)44(22,7)55)8-9-28-42(5)12-11-29(41(3,4)27(42)10-13-43(28,45)6)61-40-36(63-38-33(53)31(51)26(16-48)60-38)35(24(49)18-56-40)62-39-34(54)32(52)30(50)25(15-47)59-39/h14,22-40,47-55H,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-,42+,43-,44+,45-,46-/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](CO7)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 Bacopa Monniera (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Bacopa Monnieri (Plant) Rel Props:Source_db:cmaup_ingredients