Saikosaponin C
PubChem CID: 167927
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Saikosaponin-C, CHEBI:189704, DTXSID801317381, beta-D-Glucopyranoside, (3beta,16beta)-13,28-epoxy-16-hydroxyolean-11-en-3-yl O-6-deoxy-alpha-L-mannopyranosyl-(1-->4)-O-[beta-D-glucopyranosyl-(1-->6)]-, (3beta,16beta)-13,28-epoxy-16-hydroxyolean-11-en-3-yl O-6-deoxy-alpha-L-mannopyranosyl-(1->4)-O-[beta-D-glucopyranosyl-(1->6)]-beta-D-glucopyranoside, 16beta-hydroxy-13,28-epoxyolean-11-en-3beta-yl 6-deoxy-alpha-L-mannopyranosyl-(1->4)-[beta-D-glucopyranosyl-(1->6)]-beta-D-glucopyranoside, beta-D-Glucopyranoside, (3beta,4alpha,16beta)-13,28-epoxy-16,23-dihydroxyolean-11-en-3-yl O-6-deoxy-alpha-L-mannopyranosyl-(1-4)-O-beta-D-glucopyranosyl-(1-6)-, 16beta-hydroxy-13,28-epoxyolean-11-en-3beta-yl 6-deoxy-alpha-L-mannopyranosyl-(1->4)-(beta-D-glucopyranosyl-(1->6))-beta-D-glucopyranoside, ss-D-Glucopyranoside, (3ss,16ss)-13,28-epoxy-16-hydroxyolean-11-en-3-yl O-6-deoxy-a-L-mannopyranosyl-(1?4)-O-[ss-D-glucopyranosyl-(1?6)]-, Saikosaponin C (8CI), Oleanane, ss-D-glucopyranoside deriv., (3ss,16ss)-13,28-Epoxy-16-hydroxyolean-11-en-3-yl O-6-deoxy-a-L-mannopyranosyl-(1?4)-O-[ss-D-glucopyranosyl-(1?6)]-ss-D-glucopyranoside, Saikosaponin C (Standard), SCHEMBL928987, CHEMBL3613725, HY-N0249R, DTXCID301747197, HY-N0249, s9278, AKOS030573398, CCG-270579, A3189, CS-0008280, Q63395420, (2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-[[(1S,2S,4S,5R,8R,10S,13S,14R,17S,18R)-2-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol, (2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-[hydroxy(heptamethyl)[?]yl]oxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-3-yl]oxy-6-methyl-tetrahydropyran-3,4,5-triol, (2S,3R,4R,5R,6S)-2-{[(2R,3S,4R,5R,6R)-4,5-DIHYDROXY-6-{[(1S,2S,4S,5R,8R,10S,13S,14R,17S,18R)-2-HYDROXY-4,5,9,9,13,20,20-HEPTAMETHYL-24-OXAHEXACYCLO[15.5.2.0(1),(1)?.0?,(1)?.0?,(1)?.0?,(1)(3)]TETRACOS-15-EN-10-YL]OXY}-2-({[(2R,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}METHYL)OXAN-3-YL]OXY}-6-METHYLOXANE-3,4,5-TRIOL, 633-797-4 |
|---|---|
| Topological Polar Surface Area | 267.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 65.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1780.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 25.0 |
| Iupac Name | (2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-[[(1S,2S,4S,5R,8R,10S,13S,14R,17S,18R)-2-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 1.6 |
| Molecular Formula | C48H78O17 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VJEMOEYSQDKAQF-JDRYWMLESA-N |
| Fcsp3 | 0.9583333333333334 |
| Logs | -4.21 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.658 |
| Compound Name | Saikosaponin C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 926.524 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 926.524 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 927.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 25.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.061937000000006 |
| Inchi | InChI=1S/C48H78O17/c1-22-30(51)32(53)36(57)40(61-22)65-38-24(20-59-39-35(56)33(54)31(52)23(19-49)62-39)63-41(37(58)34(38)55)64-29-11-12-44(6)25(43(29,4)5)9-13-45(7)26(44)10-14-48-27-17-42(2,3)15-16-47(27,21-60-48)28(50)18-46(45,48)8/h10,14,22-41,49-58H,9,11-13,15-21H2,1-8H3/t22-,23+,24+,25-,26+,27+,28-,29-,30-,31+,32+,33-,34+,35+,36+,37+,38+,39+,40-,41-,44-,45+,46-,47+,48-/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)O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]5([C@@H]4C=C[C@@]67[C@]5(C[C@@H]([C@@]8([C@H]6CC(CC8)(C)C)CO7)O)C)C)C)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bupleurum Chinense (Plant) Rel Props:Source_db:cmaup_ingredients