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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
Topological Polar Surface Area 337.0
Hydrogen Bond Donor Count 13.0
Heavy Atom Count 74.0
Isotope Atom Count 0.0
Molecular Complexity 1990.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
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
Nih Violation True
Prediction Hob 0.0
Xlogp 1.1
Is Pains False
Molecular Formula C53H88O21
Prediction Swissadme 0.0
Inchi Key KNJZSRUBTKLEDR-FXRKFYLMSA-N
Fcsp3 0.9622641509433962
Rotatable Bond Count 11.0
Compound Name Ardisia saponin
Prediction Hob Swissadme 0.0
Exact Mass 1060.58
Formal Charge 0.0
Brenk Violation True
Monoisotopic Mass 1060.58
Hydrogen Bond Acceptor Count 21.0
Molecular Weight 1061.3
Covalent Unit Count 1.0
Total Atom Stereocenter Count 28.0
Total Bond Stereocenter Count 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
Defined Bond Stereocenter Count 0.0

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