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(2S,3S,4S,5R)-6-((3S,4S,4aR,6aR,6bS,8R,8aR,14aR,14bR)-8a-(((2R,3R,4S,5R,6R)-4,5-dihydroxy-3-((3R,4S,5S,6S)-3-hydroxy-6-methyl-4-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)-5-((2R,3R,4S,5R)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yloxy)tetrahydro-2H-pyran-2-yloxy)-6-methyltetrahydro-2H-pyran-2-yloxy)carbonyl)-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yloxy)-3-hydroxy-5-((2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)-4-((2R,3R,4S,5R)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yloxy)tetrahydro-2H-pyran-2-carboxylic acid

main product photo

ID: ALA2442199

PubChem CID: 73351157

Max Phase: Preclinical

Molecular Formula: C70H110O37

Molecular Weight: 1543.61

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@@](C)(C=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](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]1O

Standard InChI:  InChI=1S/C70H110O37/c1-24-36(77)43(84)54(105-61-49(90)52(103-59-46(87)41(82)39(80)30(19-71)98-59)50(25(2)97-61)101-57-44(85)37(78)28(74)21-94-57)62(96-24)107-64(93)70-16-15-65(3,4)17-27(70)26-9-10-33-66(5)13-12-35(67(6,23-73)32(66)11-14-68(33,7)69(26,8)18-34(70)76)100-63-55(106-60-47(88)42(83)40(81)31(20-72)99-60)51(48(89)53(104-63)56(91)92)102-58-45(86)38(79)29(75)22-95-58/h9,23-25,27-55,57-63,71-72,74-90H,10-22H2,1-8H3,(H,91,92)/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+,53+,54-,55-,57-,58-,59+,60+,61-,62-,63-,66+,67+,68-,69-,70-/m1/s1

Standard InChI Key:  HAPPGDFGYCCFSV-TXYLUHLISA-N

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M  END

Associated Targets(Human)

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

Molecule Features

Natural Product: YesOral: 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: 1543.61Molecular Weight (Monoisotopic): 1542.6726AlogP: ┄#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. Böttger S, Melzig MF..  (2013)  The influence of saponins on cell membrane cholesterol.,  21  (22): [PMID:24084294] [10.1016/j.bmc.2013.09.008]

Source

Source(1):

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