saikosaponin B3
PubChem CID: 21637635
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| Compound Synonyms | saikosaponin B3, 58316-42-0, (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,4R,4aR,6aR,6bS,8S,8aS,12aS,14R,14aR,14bS)-8-hydroxy-4,8a-bis(hydroxymethyl)-14-methoxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol, Saikosaponin, beta-D-Galactopyranoside, (3beta,4alpha,11alpha,16beta)-16,23,28-trihydroxy-11-methoxyolean-12-en-3-yl 6-deoxy-3-O-beta-D-glucopyranosyl-, CHEMBL3794000, DTXSID601316913, HY-N4219, ICA31642, AKOS040759335, AC-34084, DA-57638, MS-31506, CS-0032455, D84961, (2S,3R,4S,5S,6R)-2-{[(2R,3R,4S,5S,6R)-2-{[(3S,4R,4aR,6aR,6bS,8S,8aS,12aS,14R,14aR,14bS)-8-hydroxy-4,8a-bis(hydroxymethyl)-14-methoxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3,5-dihydroxy-6-methyloxan-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol |
|---|---|
| Topological Polar Surface Area | 228.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 57.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1490.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 21.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,4R,4aR,6aR,6bS,8S,8aS,12aS,14R,14aR,14bS)-8-hydroxy-4,8a-bis(hydroxymethyl)-14-methoxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 2.5 |
| Molecular Formula | C43H72O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GLQYFMRUYWFXGT-ZGFARVGISA-N |
| Fcsp3 | 0.9534883720930232 |
| Logs | -4.244 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.585 |
| Compound Name | saikosaponin B3 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 812.492 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 812.492 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 813.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 21.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.908917000000004 |
| Inchi | InChI=1S/C43H72O14/c1-21-29(48)34(57-36-32(51)31(50)30(49)25(18-44)55-36)33(52)37(54-21)56-28-10-11-39(4)26(40(28,5)19-45)9-12-41(6)35(39)24(53-8)15-22-23-16-38(2,3)13-14-43(23,20-46)27(47)17-42(22,41)7/h15,21,23-37,44-52H,9-14,16-20H2,1-8H3/t21-,23+,24-,25-,26-,27+,28+,29+,30-,31+,32-,33-,34+,35-,36+,37+,39+,40+,41-,42-,43-/m1/s1 |
| Smiles | C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]4([C@@H]3[C@@H](C=C5[C@]4(C[C@@H]([C@@]6([C@H]5CC(CC6)(C)C)CO)O)C)OC)C)C)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bupleurum Falcatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all