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zanhasaponin C

ID: ALA506739

Chembl Id: CHEMBL506739

PubChem CID: 44593351

Max Phase: Preclinical

Molecular Formula: C58H90O29

Molecular Weight: 1251.33

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Synonyms: Zanhasaponin C | zanhasaponin C|CHEMBL506739

Canonical SMILES:  C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CC[C@@H]5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]7O)[C@@](C)(C(=O)O)[C@@H]6CC[C@@]5(C)[C@]3(C)C[C@H]4O)O[C@@H](C)[C@H](O)[C@H]2O)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O

Standard InChI:  InChI=1S/C58H90O29/c1-20-30(63)34(67)42(84-47-39(72)40(26(61)19-79-47)82-46-37(70)32(65)25(60)18-78-46)49(80-20)85-43-35(68)31(64)21(2)81-50(43)87-52(77)58-14-13-53(3,4)15-23(58)22-9-10-27-54(5)16-24(59)44(86-48-38(71)33(66)36(69)41(83-48)45(73)74)57(8,51(75)76)28(54)11-12-55(27,6)56(22,7)17-29(58)62/h9,20-21,23-44,46-50,59-72H,10-19H2,1-8H3,(H,73,74)(H,75,76)/t20-,21-,23-,24-,25+,26+,27+,28+,29+,30-,31-,32-,33-,34+,35+,36-,37+,38+,39+,40-,41-,42+,43+,44-,46-,47-,48-,49-,50-,54+,55+,56+,57-,58+/m0/s1

Standard InChI Key:  DPBXIHJKNCYHRH-QDKXBJSSSA-N

Alternative Forms

  1. Parent:

Associated Targets(non-human)

Mus musculus (284745 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Phospholipase A2, acidic (39 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: YesOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Calculated Properties

Molecular Weight: 1251.33Molecular Weight (Monoisotopic): 1250.5568AlogP: #Rotatable Bonds:
Polar Surface Area: Molecular Species: HBA: HBD:
#RO5 Violations: HBA (Lipinski): HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: CX LogP: CX LogD:
Aromatic Rings: Heavy Atoms: QED Weighted: Np Likeness Score:

References

1. Cuéllar MJ, Giner RM, Recio MC, Just MJ, Máñez S, Cerdá M, Hostettmann K, Ríos JL..  (1997)  Zanhasaponins A and B, antiphospholipase A2 saponins from an antiinflammatory extract of Zanha africana root bark.,  60  (11): [PMID:9392883] [10.1021/np970221r]
2. Cuéllar MJ, Giner RM, Recio MC, Just MJ, Máñez S, Ríos JL, Bilia AR, Msonthi J, Hostettmann K..  (1997)  Three new oleanane saponins from Zanha africana.,  60  (2): [PMID:9051916] [10.1021/np960527i]

Source