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Ardisianoside B

PubChem CID: 16109773

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Compound Synonyms ARDISIANOSIDE B, CHEBI:65426, (3beta,16alpha)-16-hydroxy-13,28-epoxyoleanan-3-yl beta-D-glucopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->3)-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->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->3)]-beta-D-glucopyranosyl-(1->4)}-alpha-L-arabinopyranosyl-13beta,28-epoxy-16alpha-hydroxyoleanane, (3beta,16alpha)-16-hydroxy-13,28-epoxyoleanan-3-yl beta-D-glucopyranosyl-(1->2)-(beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-(beta-D-xylopyranosyl-(1->2))-beta-D-glucopyranosyl-(1->4))-alpha-L-arabinopyranoside, 3b-O-b-D-GLCP-(1->2)-(beta-D-xylp-(1->2)-(b-D-GLCP-(1->3)-b-D-GLCP-(1->3))-b-D-GLCP-(1->4))-a-L-arap-13b,28-epoxy-16a-hydroxyoleanane, 3b-O-b-D-GLCP-(1->2)-{beta-D-xylp-(1->2)-[b-D-GLCP-(1->3)-b-D-GLCP-(1->3)]-b-D-GLCP-(1->4)}-a-L-arap-13b,28-epoxy-16a-hydroxyoleanane, 3b-O-b-D-Glucopyranosyl-(1->2)-(beta-D-xylopyranosyl-(1->2)-(b-D-glucopyranosyl-(1->3)-b-D-glucopyranosyl-(1->3))-b-D-glucopyranosyl-(1->4))-a-L-arabinopyranosyl-13b,28-epoxy-16a-hydroxyoleanane, 3b-O-b-D-Glucopyranosyl-(1->2)-{beta-D-xylopyranosyl-(1->2)-[b-D-glucopyranosyl-(1->3)-b-D-glucopyranosyl-(1->3)]-b-D-glucopyranosyl-(1->4)}-a-L-arabinopyranosyl-13b,28-epoxy-16a-hydroxyoleanane, 3beta-O-beta-D-GLCP-(1->2)-(beta-D-xylp-(1->2)-(beta-D-GLCP-(1->3)-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->3))-beta-D-glucopyranosyl-(1->4))-alpha-L-arabinopyranosyl-13beta,28-epoxy-16alpha-hydroxyoleanane, CHEMBL374092, Q27133870, 932018-28-5
Topological Polar Surface Area 484.0
Hydrogen Bond Donor Count 18.0
Heavy Atom Count 95.0
Isotope Atom Count 0.0
Molecular Complexity 2620.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 38.0
Iupac Name (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S)-5-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-2-[[(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-6-(hydroxymethyl)oxane-3,4,5-triol
Prediction Hob 0.0
Xlogp -2.7
Molecular Formula C64H106O31
Prediction Swissadme 0.0
Inchi Key OCSVOVNGBJMZTD-JKDSUZQNSA-N
Fcsp3 1.0
Logs -2.81
Rotatable Bond Count 16.0
Logd 0.852
Compound Name Ardisianoside B
Prediction Hob Swissadme 0.0
Exact Mass 1370.67
Formal Charge 0.0
Monoisotopic Mass 1370.67
Hydrogen Bond Acceptor Count 31.0
Molecular Weight 1371.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 38.0
Total Bond Stereocenter Count 0.0
Esol -5.580130199999998
Inchi InChI=1S/C64H106O31/c1-58(2)14-15-63-24-85-64(33(63)16-58)13-9-32-60(5)11-10-35(59(3,4)31(60)8-12-61(32,6)62(64,7)17-34(63)70)91-56-50(94-54-46(81)43(78)38(73)27(19-66)87-54)41(76)30(23-84-56)90-57-51(95-52-44(79)36(71)25(69)22-83-52)49(40(75)29(21-68)89-57)93-55-47(82)48(39(74)28(20-67)88-55)92-53-45(80)42(77)37(72)26(18-65)86-53/h25-57,65-82H,8-24H2,1-7H3/t25-,26-,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+,60+,61-,62+,63-,64+/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)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 12.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Ardisia Japonica (Plant) Rel Props:Source_db:cmaup_ingredients
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