Ardisianoside C
PubChem CID: 16109780
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| Compound Synonyms | ARDISIANOSIDE C, CHEBI:65427, (3beta,16alpha)-16-hydroxy-13,28-epoxyoleanan-3-yl 6-deoxy-alpha-L-mannopyranosyl-(1->2)-beta-D-glucopyranosyl-(1->4)-alpha-L-arabinopyranoside, 3beta-O-alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranosyl-(1->4)-alpha-L-arabinopyranosyl-13beta,28-epoxy-16alpha-hydroxyoleanane, 3beta-O-alpha-L-Rhap-(1->2)-beta-D-Glcp-(1->4)-alpha-L-Arap-13beta,28-epoxy-16alpha-hydroxyoleanane, (2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5S,6R)-2-[(3S,4R,5R,6S)-4,5-dihydroxy-6-[[(1S,2R,4S,5R,8R,10S,13R,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]tetracosan-10-yl]oxy]oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol, (2S,3R,4R,5R,6S)-2-((2S,3R,4S,5S,6R)-2-((3S,4R,5R,6S)-4,5-dihydroxy-6-(((1S,2R,4S,5R,8R,10S,13R,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)tetracosan-10-yl)oxy)oxan-3-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy-6-methyloxane-3,4,5-triol, CHEMBL268687, Q27133872, 3b-O-a-L-Rhap-(1->2)-b-D-GLCP-(1->4)-a-L-arap-13b,28-epoxy-16a-hydroxyoleanane, 3b-O-a-L-Rhamnopyranosyl-(1->2)-b-D-glucopyranosyl-(1->4)-a-L-arabinopyranosyl-13b,28-epoxy-16a-hydroxyoleanane, 932018-29-6 |
|---|---|
| Topological Polar Surface Area | 247.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 63.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1680.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 24.0 |
| Iupac Name | (2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5S,6R)-2-[(3S,4R,5R,6S)-4,5-dihydroxy-6-[[(1S,2R,4S,5R,8R,10S,13R,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]tetracosan-10-yl]oxy]oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 2.5 |
| Molecular Formula | C47H78O16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HERCSTJVHFDRGB-JTWYRERBSA-N |
| Fcsp3 | 1.0 |
| Logs | -4.654 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.182 |
| Compound Name | Ardisianoside C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 898.529 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 898.529 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 899.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 24.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.527575000000003 |
| Inchi | InChI=1S/C47H78O16/c1-22-30(50)33(53)36(56)39(59-22)63-37-34(54)31(51)23(19-48)60-40(37)61-24-20-57-38(35(55)32(24)52)62-29-11-12-43(6)25(42(29,4)5)9-13-44(7)26(43)10-14-47-27-17-41(2,3)15-16-46(27,21-58-47)28(49)18-45(44,47)8/h22-40,48-56H,9-21H2,1-8H3/t22-,23+,24-,25-,26+,27+,28+,29-,30-,31+,32-,33+,34-,35+,36+,37+,38-,39-,40-,43-,44+,45-,46+,47-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3CO[C@H]([C@@H]([C@H]3O)O)O[C@H]4CC[C@@]5([C@H]6CC[C@@]78[C@@H]9CC(CC[C@]9(CO7)[C@@H](C[C@]8([C@@]6(CC[C@H]5C4(C)C)C)C)O)(C)C)C)CO)O)O)O)O)O |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ardisia Japonica (Plant) Rel Props:Source_db:cmaup_ingredients