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Ardisia saponin

PubChem CID: 70678625

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Compound Synonyms Ardisia saponin, 3beta-O-{alpha-L-Rhap-(1->2)-beta-D-Glcp-(1->4)-[beta-D-Glcp-(1->2)]-alpha-L-Arap}primulagenin A, (3beta,16alpha)-16,28-dihydroxyolean-12-en-3-yl 6-deoxy-alpha-L-mannopyranosyl-(1->2)-beta-D-glucopyranosyl-(1->4)-[beta-D-glucopyranosyl-(1->2)]-alpha-L-arabinopyranoside, 3beta-O-{alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranosyl-(1->4)-[beta-D-glucopyranosyl-(1->2)]-alpha-L-arabinopyranosyl}-16alpha,28-dihydroxy-olean-12-ene, 3beta-O-{alpha-L-Rhap-(1->2)-beta-D-Glcp-(1->4)-[beta-D-Glcp-(1->2)]-alpha-L-Arap}-16alpha,28-dihydroxyolean-12-ene, 3beta-O-{alpha-L-Rhap-(1->2)-beta-D-Glcp-(1->4)-[beta-D-Glcp-(1->2)]-alpha-L-Arap}-primulagenin A, CHEBI:65424, Q27133868
Prediction Swissadme 0.0
Topological Polar Surface Area 337.0
Hydrogen Bond Donor Count 13.0
Inchi Key KNJZSRUBTKLEDR-FXRKFYLMSA-N
Fcsp3 0.9622641509433962
Rotatable Bond Count 11.0
Heavy Atom Count 74.0
Compound Name Ardisia saponin
Prediction Hob Swissadme 0.0
Exact Mass 1060.58
Formal Charge 0.0
Monoisotopic Mass 1060.58
Isotope Atom Count 0.0
Molecular Complexity 1990.0
Hydrogen Bond Acceptor Count 21.0
Molecular Weight 1061.3
Database Name cmaup_ingredients;npass_chem_all;pubchem
Covalent Unit Count 1.0
Defined Atom Stereocenter Count 28.0
Iupac Name (2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5S,6R)-2-[(3S,4S,5R,6S)-6-[[(3S,4aR,6aR,6bS,8R,8aS,12aS,14aR,14bR)-8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
Total Atom Stereocenter Count 28.0
Total Bond Stereocenter Count 0.0
Prediction Hob 0.0
Esol -6.418349199999997
Inchi InChI=1S/C53H88O21/c1-23-33(58)37(62)40(65)44(68-23)74-43-39(64)35(60)27(20-55)70-47(43)71-28-21-67-46(42(36(28)61)73-45-41(66)38(63)34(59)26(19-54)69-45)72-32-12-13-50(6)29(49(32,4)5)11-14-51(7)30(50)10-9-24-25-17-48(2,3)15-16-53(25,22-56)31(57)18-52(24,51)8/h9,23,25-47,54-66H,10-22H2,1-8H3/t23-,25-,26+,27+,28-,29-,30+,31+,32-,33-,34+,35+,36-,37+,38-,39-,40+,41+,42+,43+,44-,45-,46-,47-,50-,51+,52+,53+/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[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5CC[C@]6([C@H](C5(C)C)CC[C@@]7([C@@H]6CC=C8[C@]7(C[C@H]([C@@]9([C@H]8CC(CC9)(C)C)CO)O)C)C)C)CO)O)O)O)O)O
Xlogp 1.1
Defined Bond Stereocenter Count 0.0
Molecular Formula C53H88O21

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