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Kalopanaxsaponin B

PubChem CID: 11491905

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Compound Synonyms Hederacoside C, 14216-03-6, Kalopanaxsaponin B, Akeboside Sth, Hederoside H1, Tauroside H2, Glycoside L-H2, Pericarsaponin Pk, Tauroside St-H2, Akebia saponin PK, Pulsatilla saponin F, UNII-2608B2L1BQ, CHEBI:69371, Kizuta saponin K(12), EINECS 238-072-2, 2608B2L1BQ, Kizuta Saponin K12, Olean-12-en-28-oic acid, 3- ((2-O-(6-deoxy-alpha-L-mannopyranosyl)-alpha-L-arabinopyranosyl)oxy)-23-hydroxy-, O-6-deoxy-alpha-L-mannopyranosyl-(1-4)-O-beta-D-glucopyranosyl-(1-6)-beta-D-glucopyranosyl ester, (3beta,4alpha)-, hederagenin 3-O-alpha-L-rhamnopyranosyl-(1->2)-O-alpha-L-arabinopyranoside 28-O-alpha-L-rhamnopyranosyl-(1->4)-O-beta-D-glucopyranosyl-(1->6)-O-beta-D-glucopyranosyl ester, Olean-12-en-28-oic acid, 3-((2-O-(6-deoxy-alpha-l-mannopyranosyl)-alpha-l-arabinopyranosyl)oxy)-23-hydroxy-, O-6-deoxy-alpha-l-mannopyranosyl-(1.4)-O-beta-d-glucopyranosyl-(1.6)-beta-d-glucopyranosyl ester, (3beta,4alpha)-, Hederacoside C?, 6-deoxy-alpha-L-mannopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->6)-1-O-((3beta)-3-((2-O-(6-deoxy-alpha-L-mannopyranosyl)-alpha-L-arabinopyranosyl)oxy)-23-hydroxy-28-oxoolean-12-en-28-yl)-beta-D-glucopyranose, 6-deoxy-alpha-L-mannopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->6)-1-O-[(3beta)-3-{[2-O-(6-deoxy-alpha-L-mannopyranosyl)-alpha-L-arabinopyranosyl]oxy}-23-hydroxy-28-oxoolean-12-en-28-yl]-beta-D-glucopyranose, Kalopanax saponin B, MFCD00198062, Hederacoside C (Standard), HEDERACOSIDE C with HPLC, SCHEMBL2997243, CHEMBL1910840, HY-N0253R, Hederasaponin C (Hederacoside C), RYHDIBJJJRNDSX-MCGLQMIESA-N, DTXSID701317445, HY-N0253, AKOS037514687, CCG-270660, CS-5691, OH32563, AC-34096, DA-53923, NS00093705, S3919, Q27137710, Akebiasaponin PK, Tauroside H2, Hederoside H, Astrantiasaponin H, 238-072-2, OLEAN-12-EN-28-OIC ACID, 3- ((2-O-(6-DEOXY-.ALPHA.-L-MANNOPYRANOSYL)- .ALPHA.-L-ARABINOPYRANOSYL)OXY)-23-HYDROXY-, O-6-DEOXY-.ALPHA.-L- MANNOPYRANOSYL-(1-4)-O-.BETA.-D-GLUCOPYRANOSYL-(1-6)-.BETA.-D- GLUCOPYRANOSYL ESTER, (3.BETA.,4.ALPHA.)-, Olean-12-en-28-oic acid, 3-((2-O-(6-deoxy-alpha-L-mannopyranosyl)-alpha-L-arabinopyranosyl)oxy)-23-hydroxy-, O-6-deoxy-alpha-L-mannopyranosyl-(1-4)-O-beta-D-glucopyranosyl-(1-6)-beta-D-glucopyranosyl ester, (3beta,4alpha)-
Topological Polar Surface Area 413.0
Hydrogen Bond Donor Count 15.0
Heavy Atom Count 85.0
Isotope Atom Count 0.0
Molecular Complexity 2370.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 33.0
Uniprot Id Q9Y6L6, Q9NPD5
Iupac Name [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Prediction Hob 0.0
Xlogp -2.0
Molecular Formula C59H96O26
Prediction Swissadme 0.0
Inchi Key RYHDIBJJJRNDSX-MCGLQMIESA-N
Fcsp3 0.9491525423728814
Logs -3.203
Rotatable Bond Count 14.0
Logd 1.281
Compound Name Kalopanaxsaponin B
Prediction Hob Swissadme 0.0
Exact Mass 1220.62
Formal Charge 0.0
Monoisotopic Mass 1220.62
Hydrogen Bond Acceptor Count 26.0
Molecular Weight 1221.4
Covalent Unit Count 1.0
Total Atom Stereocenter Count 33.0
Total Bond Stereocenter Count 0.0
Esol -5.260124200000002
Inchi InChI=1S/C59H96O26/c1-24-34(63)38(67)42(71)49(78-24)83-46-29(20-60)80-48(45(74)41(46)70)77-22-30-37(66)40(69)44(73)51(81-30)85-53(75)59-17-15-54(3,4)19-27(59)26-9-10-32-55(5)13-12-33(56(6,23-61)31(55)11-14-58(32,8)57(26,7)16-18-59)82-52-47(36(65)28(62)21-76-52)84-50-43(72)39(68)35(64)25(2)79-50/h9,24-25,27-52,60-74H,10-23H2,1-8H3/t24-,25-,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-,55-,56-,57+,58+,59-/m0/s1
Smiles C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)[C@@]45CC[C@@]6(C(=CC[C@H]7[C@]6(CC[C@@H]8[C@@]7(CC[C@@H]([C@@]8(C)CO)O[C@H]9[C@@H]([C@H]([C@H](CO9)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)C)C)[C@@H]4CC(CC5)(C)C)C)O)O)O)CO)O)O)O
Nring 10.0
Defined Bond Stereocenter Count 0.0

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