piperaduncine B

ID: ALA490767

PubChem CID: 44575763

Max Phase: Preclinical

Molecular Formula: C29H30O8

Molecular Weight: 506.55

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  COC(=O)c1ccc(O)c([C@@H]2c3c(OC)cc(O)c(C(=O)CCc4ccccc4)c3O[C@H]2C(C)(C)O)c1

Standard InChI:  InChI=1S/C29H30O8/c1-29(2,34)27-23(18-14-17(28(33)36-4)11-13-19(18)30)25-22(35-3)15-21(32)24(26(25)37-27)20(31)12-10-16-8-6-5-7-9-16/h5-9,11,13-15,23,27,30,32,34H,10,12H2,1-4H3/t23-,27-/m1/s1

Standard InChI Key:  KGNWKZGVYSTAOX-YIXXDRMTSA-N

Molfile:  

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M  END

Alternative Forms

  1. Parent:

Associated Targets(non-human)

Cladosporium cladosporioides (101 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Cladosporium sphaerospermum (47 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: 506.55Molecular Weight (Monoisotopic): 506.1941AlogP: 4.37#Rotatable Bonds: 8
Polar Surface Area: 122.52Molecular Species: NEUTRALHBA: 8HBD: 3
#RO5 Violations: 1HBA (Lipinski): 8HBD (Lipinski): 3#RO5 Violations (Lipinski): 1
CX Acidic pKa: 8.15CX Basic pKa: CX LogP: 5.15CX LogD: 5.08
Aromatic Rings: 3Heavy Atoms: 37QED Weighted: 0.30Np Likeness Score: 1.11

References

1. Lago JH, Ramos CS, Casanova DC, Morandim Ade A, Bergamo DC, Cavalheiro AJ, Bolzani Vda S, Furlan M, Guimarães EF, Young MC, Kato MJ..  (2004)  Benzoic acid derivatives from Piper species and their fungitoxic activity against Cladosporium cladosporioides and C. sphaerospermum.,  67  (11): [PMID:15568762] [10.1021/np030530j]

Source