Ardisianoside A
PubChem CID: 16109779
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| Compound Synonyms | Ardisianoside A, CHEBI:65425, (-)-ardisianoside A, ARDISIANOSIDES A, CHEMBL374091, Q27133869, (3beta,16alpha)-16-hydroxy-13,28-epoxyoleanan-3-yl beta-D-glucopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->3)-[beta-D-glucopyranosyl-(1->4)]-beta-D-glucopyranosyl-(1->3)-[beta-D-xylopyranosyl-(1->2)]-beta-D-glucopyranosyl-(1->4)]-alpha-L-arabinopyranoside, 3beta-O-beta-D-Glcp-(1->2)-{beta-D-Xylp-(1->2)-{beta-D-Glcp-(1->3)-[beta-D-Glcp-(1->4)]-beta-D-Glcp-(1->3)}-beta-D-Glcp-(1->4)}-alpha-L-Arap-13beta,28-epoxy-16alpha-hydroxyoleanane, 3beta-O-beta-D-glucopyranosyl-(1->2)-{beta-D-xylopyranosyl-(1->2)-{beta-D-glucopyranosyl-(1->3)-[beta-D-glucopyranosyl-(1->4)]-beta-D-glucopyranosyl-(1->3)}-beta-D-glucopyranosyl-(1->4)}-alpha-L-arabinopyranosyl-13beta,28-epoxy-16alpha-hydroxyoleanane |
|---|---|
| Topological Polar Surface Area | 563.0 |
| Hydrogen Bond Donor Count | 21.0 |
| Heavy Atom Count | 106.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2950.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 43.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[(2R,3R,4R,5R,6S)-5-hydroxy-6-[(2S,3R,4S,5R,6R)-5-hydroxy-2-[(3S,4S,5R,6S)-4-hydroxy-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]-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-4-yl]oxy-2-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -4.9 |
| Molecular Formula | C70H116O36 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YRTDPWGTGFRWCS-NVSDYHLPSA-N |
| Fcsp3 | 1.0 |
| Logs | -2.397 |
| Rotatable Bond Count | 19.0 |
| Logd | 0.372 |
| Compound Name | Ardisianoside A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1532.72 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1532.72 |
| Hydrogen Bond Acceptor Count | 36.0 |
| Molecular Weight | 1533.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 43.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.032904400000014 |
| Inchi | InChI=1S/C70H116O36/c1-64(2)14-15-69-25-94-70(35(69)16-64)13-9-34-66(5)11-10-37(65(3,4)33(66)8-12-67(34,6)68(70,7)17-36(69)77)101-62-55(105-60-50(90)46(86)41(81)29(20-73)97-60)43(83)32(24-93-62)100-63-56(106-57-47(87)38(78)26(76)23-92-57)53(42(82)30(21-74)98-63)103-61-51(91)54(104-59-49(89)45(85)40(80)28(19-72)96-59)52(31(22-75)99-61)102-58-48(88)44(84)39(79)27(18-71)95-58/h26-63,71-91H,8-25H2,1-7H3/t26-,27-,28-,29-,30-,31-,32+,33+,34-,35-,36-,37+,38+,39-,40-,41-,42-,43+,44+,45+,46+,47-,48-,49-,50-,51-,52-,53+,54-,55-,56-,57+,58+,59+,60+,61+,62+,63+,66+,67-,68+,69-,70+/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[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O |
| Nring | 13.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ardisia Japonica (Plant) Rel Props:Source_db:cmaup_ingredients