Manglieside E

ID: ALA1085531

Cas Number: 190655-17-5

PubChem CID: 46889358

Max Phase: Preclinical

Molecular Formula: C28H38O13

Molecular Weight: 582.60

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Names and Identifiers

Synonyms: Manglieside E | Tortoside B (Manglieside E)|190655-17-5|Manglieside E|CHEMBL1085531|AKOS040735473|FS-8462

Canonical SMILES:  COc1cc([C@H]2OC[C@H](Cc3cc(OC)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(OC)c3)[C@@H]2CO)cc(OC)c1O

Standard InChI:  InChI=1S/C28H38O13/c1-35-17-8-14(9-18(36-2)22(17)31)26-16(10-29)15(12-39-26)5-13-6-19(37-3)27(20(7-13)38-4)41-28-25(34)24(33)23(32)21(11-30)40-28/h6-9,15-16,21,23-26,28-34H,5,10-12H2,1-4H3/t15-,16-,21+,23+,24-,25+,26+,28-/m0/s1

Standard InChI Key:  QCRRVIOGKBUFSM-HEZPOBQYSA-N

Molfile:  

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M  END

Alternative Forms

  1. Parent:

    ALA1085531

    MANGLIESIDE E

Associated Targets(non-human)

MC3T3-E1 (421 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

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: 582.60Molecular Weight (Monoisotopic): 582.2312AlogP: 0.14#Rotatable Bonds: 11
Polar Surface Area: 185.99Molecular Species: NEUTRALHBA: 13HBD: 6
#RO5 Violations: 3HBA (Lipinski): 13HBD (Lipinski): 6#RO5 Violations (Lipinski): 3
CX Acidic pKa: 9.30CX Basic pKa: CX LogP: -0.28CX LogD: -0.28
Aromatic Rings: 2Heavy Atoms: 41QED Weighted: 0.21Np Likeness Score: 1.82

References

1. Allen JG, Fotsch C, Babij P..  (2010)  Emerging targets in osteoporosis disease modification.,  53  (11): [PMID:20218623] [10.1021/jm9018756]

Source