Ardisianoside D
PubChem CID: 16109774
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| Compound Synonyms | Ardisianoside D, CHEBI:65428, (3beta,16alpha)-16-hydroxy-13,28-epoxyoleanan-3-yl beta-D-xylopyranosyl-(1->2)-beta-D-glucopyranosyl-(1->4)-alpha-L-arabinopyranoside, 3beta-O-beta-D-xylopyranosyl-(1->2)-beta-D-glucopyranosyl-(1->4)-alpha-L-arabinopyranosyl-13beta,28-epoxy-16alpha-hydroxyoleanane, 3beta-O-beta-D-Xylp-(1->2)-beta-D-Glcp-(1->4)-alpha-L-Arap-13beta,28-epoxy-16alpha-hydroxyoleanane, (2S,3R,4S,5R)-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]oxyoxane-3,4,5-triol, (2S,3R,4S,5R)-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)oxyoxane-3,4,5-triol, CHEMBL268688, Q27133873, 3b-O-b-D-Xylp-(1->2)-b-D-GLCP-(1->4)-a-L-arap-13b,28-epoxy-16a-hydroxyoleanane, 3b-O-b-D-Xylopyranosyl-(1->2)-b-D-glucopyranosyl-(1->4)-a-L-arabinopyranosyl-13b,28-epoxy-16a-hydroxyoleanane, 932018-30-9 |
|---|---|
| Topological Polar Surface Area | 247.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 62.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1650.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 23.0 |
| Iupac Name | (2S,3R,4S,5R)-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]oxyoxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 2.1 |
| Molecular Formula | C46H76O16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DYAQVNOJMUMVBF-XKXSQMESSA-N |
| Fcsp3 | 1.0 |
| Logs | -4.633 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.984 |
| Compound Name | Ardisianoside D |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 884.513 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 884.513 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 885.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 23.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.169707600000003 |
| Inchi | InChI=1S/C46H76O16/c1-40(2)14-15-45-21-58-46(27(45)16-40)13-9-26-42(5)11-10-29(41(3,4)25(42)8-12-43(26,6)44(46,7)17-28(45)49)61-37-35(55)32(52)24(20-57-37)60-39-36(33(53)31(51)23(18-47)59-39)62-38-34(54)30(50)22(48)19-56-38/h22-39,47-55H,8-21H2,1-7H3/t22-,23-,24+,25+,26-,27-,28-,29+,30+,31-,32+,33+,34-,35-,36-,37+,38+,39+,42+,43-,44+,45-,46+/m1/s1 |
| Smiles | C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC[C@@]45[C@]3(C[C@H]([C@@]6([C@H]4CC(CC6)(C)C)CO5)O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@H](CO7)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)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