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Gypsosaponin A

PubChem CID: 16655287

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Compound Synonyms Gypsosaponin A, CHEBI:65992, 3-O-beta-d-galactopyranosyl-(1->2)-[beta-d-xylopyranosyl-(1->3)]-beta-d-glucuronopyranosyl quillaic acid 28-O-alpha-l-arabinopyranosyl-(1->2)alpha-l-arabinopyranosyl-(1->3)beta-d-xylopyranosyl-(1->4)-alpha-l-rhamnopyranosyl-(1->2)-beta-d-fucopyranoside, alpha-L-arabinopyranosyl-(1->2)-alpha-L-arabinopyranosyl-(1->3)-beta-D-xylopyranosyl-(1->4)-6-deoxy-alpha-L-mannopyranosyl-(1->2)-6-deoxy-1-O-[(3beta,16alpha)-3-{[beta-D-galactopyranosyl-(1->2)-[beta-D-xylopyranosyl-(1->3)]-beta-D-glucopyranuronosyl]oxy}-16-hydroxy-23,28-dioxoolean-12-en-28-yl]-beta-D-galactopyranose, 3-O-b-D-Galactopyranosyl-(1->2)-(b-D-xylopyranosyl-(1->3))-b-D-glucuronopyranosyl quillaate 28-O-a-L-arabinopyranosyl-(1->2)a-L-arabinopyranosyl-(1->3)b-D-xylopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->2)-b-D-fucopyranoside, 3-O-b-D-Galactopyranosyl-(1->2)-(b-D-xylopyranosyl-(1->3))-b-D-glucuronopyranosyl quillaic acid 28-O-a-L-arabinopyranosyl-(1->2)a-L-arabinopyranosyl-(1->3)b-D-xylopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->2)-b-D-fucopyranoside, 3-O-b-D-Galactopyranosyl-(1->2)-[b-D-xylopyranosyl-(1->3)]-b-D-glucuronopyranosyl quillaate 28-O-a-L-arabinopyranosyl-(1->2)a-L-arabinopyranosyl-(1->3)b-D-xylopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->2)-b-D-fucopyranoside, 3-O-b-D-Galactopyranosyl-(1->2)-[b-D-xylopyranosyl-(1->3)]-b-D-glucuronopyranosyl quillaic acid 28-O-a-L-arabinopyranosyl-(1->2)a-L-arabinopyranosyl-(1->3)b-D-xylopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->2)-b-D-fucopyranoside, 3-O-beta-D-Galactopyranosyl-(1->2)-(beta-D-xylopyranosyl-(1->3))-beta-D-glucuronopyranosyl quillaate 28-O-alpha-L-arabinopyranosyl-(1->2)alpha-L-arabinopyranosyl-(1->3)beta-D-xylopyranosyl-(1->4)-alpha-L-rhamnopyranosyl-(1->2)-beta-D-fucopyranoside, 3-O-beta-D-Galactopyranosyl-(1->2)-(beta-D-xylopyranosyl-(1->3))-beta-D-glucuronopyranosyl quillaic acid 28-O-alpha-L-arabinopyranosyl-(1->2)alpha-L-arabinopyranosyl-(1->3)beta-D-xylopyranosyl-(1->4)-alpha-L-rhamnopyranosyl-(1->2)-beta-D-fucopyranoside, 3-O-beta-D-Galactopyranosyl-(1->2)-[beta-D-xylopyranosyl-(1->3)]-beta-D-glucuronopyranosyl quillaate 28-O-alpha-L-arabinopyranosyl-(1->2)alpha-L-arabinopyranosyl-(1->3)beta-D-xylopyranosyl-(1->4)-alpha-L-rhamnopyranosyl-(1->2)-beta-D-fucopyranoside, alpha-L-arabinopyranosyl-(1->2)-alpha-L-arabinopyranosyl-(1->3)-beta-D-xylopyranosyl-(1->4)-6-deoxy-alpha-L-mannopyranosyl-(1->2)-6-deoxy-1-O-((3beta,16alpha)-3-((beta-D-galactopyranosyl-(1->2)-(beta-D-xylopyranosyl-(1->3))-beta-D-glucopyranuronosyl)oxy)-16-hydroxy-23,28-dioxoolean-12-en-28-yl)-beta-D-galactopyranose
Topological Polar Surface Area 624.0
Hydrogen Bond Donor Count 21.0
Heavy Atom Count 114.0
Isotope Atom Count 0.0
Molecular Complexity 3360.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 46.0
Iupac Name (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-8a-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4S,5R)-4-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxycarbonyl-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid
Prediction Hob 0.0
Xlogp -5.9
Molecular Formula C74H116O40
Prediction Swissadme 0.0
Inchi Key ZIERMPRIKLCOAH-UFFRUREHSA-N
Fcsp3 0.9324324324324323
Logs -2.226
Rotatable Bond Count 20.0
Logd 0.042
Compound Name Gypsosaponin A
Prediction Hob Swissadme 0.0
Exact Mass 1644.7
Formal Charge 0.0
Monoisotopic Mass 1644.7
Hydrogen Bond Acceptor Count 40.0
Molecular Weight 1645.7
Covalent Unit Count 1.0
Total Atom Stereocenter Count 46.0
Total Bond Stereocenter Count 0.0
Esol -4.98745240000001
Inchi InChI=1S/C74H116O40/c1-25-38(82)44(88)57(112-63-49(93)45(89)52(26(2)104-63)107-62-51(95)53(32(80)23-101-62)108-65-56(41(85)31(79)22-102-65)111-61-47(91)40(84)30(78)21-100-61)66(103-25)114-68(98)74-16-15-69(3,4)17-28(74)27-9-10-35-70(5)13-12-37(71(6,24-76)34(70)11-14-72(35,7)73(27,8)18-36(74)81)106-67-58(113-64-48(92)43(87)42(86)33(19-75)105-64)54(50(94)55(110-67)59(96)97)109-60-46(90)39(83)29(77)20-99-60/h9,24-26,28-58,60-67,75,77-95H,10-23H2,1-8H3,(H,96,97)/t25-,26+,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-,60+,61+,62+,63+,64+,65+,66+,67-,70+,71+,72-,73-,74-/m1/s1
Smiles C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OC(=O)[C@]23CCC(C[C@H]2C4=CC[C@@H]5[C@]6(CC[C@@H]([C@@]([C@@H]6CC[C@]5([C@@]4(C[C@H]3O)C)C)(C)C=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O)O)C)(C)C)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O[C@H]1[C@@H]([C@H]([C@H](CO1)O)O)O[C@H]1[C@@H]([C@H]([C@H](CO1)O)O)O)O)O)O)O)O
Nring 13.0
Defined Bond Stereocenter Count 0.0

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