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3-O-beta-D-xylopyranosyl-(1->3)-[beta-D-galactopyranosyl(1->3)-beta-D-galactopyranosyl-(1->2)]-beta-D-glucuronopyranosyl gypsogenin 28-O-beta-D-glucopyranosyl-(1->3)-[beta-D-xylopyranosyl-(1->3)-beta-D-xylopyranosyl-(1->4)]-alpha-L-rhamnopyranosyl-(1->2)-beta-D-fucopyranosyl ester

main product photo

ID: ALA2332787

PubChem CID: 71524843

Max Phase: Preclinical

Molecular Formula: C81H128O45

Molecular Weight: 1821.87

Molecule Type: Unknown

Associated Items:

Bioactivity Summary Target Summary Assay Summary
This compound is not in our inventory system

Names and Identifiers

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)CC[C@H](O[C@@H]7O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@@](C)(C=O)[C@@H]6CC[C@@]5(C)[C@]3(C)CC4)O[C@H](C)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O

Standard InChI:  InChI=1S/C81H128O45/c1-27-40(89)48(97)62(124-71-56(105)60(121-69-52(101)46(95)43(92)34(20-82)114-69)57(28(2)113-71)118-68-55(104)58(33(88)25-111-68)119-66-50(99)41(90)31(86)23-109-66)72(112-27)126-75(108)81-17-15-76(3,4)19-30(81)29-9-10-38-77(5)13-12-39(78(6,26-85)37(77)11-14-80(38,8)79(29,7)16-18-81)117-74-64(59(54(103)61(122-74)65(106)107)120-67-51(100)42(91)32(87)24-110-67)125-73-63(49(98)45(94)36(22-84)116-73)123-70-53(102)47(96)44(93)35(21-83)115-70/h9,26-28,30-64,66-74,82-84,86-105H,10-25H2,1-8H3,(H,106,107)/t27-,28+,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+,59+,60+,61+,62-,63-,64-,66+,67+,68+,69+,70+,71+,72+,73+,74-,77+,78+,79-,80-,81+/m1/s1

Standard InChI Key:  BPHWJGQBGFHOAT-DTDKPLCJSA-N

Molfile:  

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M  END

Associated Targets(Human)

ECV-304 (406 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 1821.87Molecular Weight (Monoisotopic): 1820.7728AlogP: ┄#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. Arslan I, Celik A, Melzig MF..  (2013)  Nebulosides A-B, novel triterpene saponins from under-ground parts of Gypsophila arrostii Guss. var. nebulosa.,  21  (5): [PMID:23352756] [10.1016/j.bmc.2012.12.036]

Source

Source(1):

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