Pusilatin C

ID: ALA5290566

Max Phase: Preclinical

Molecular Formula: C56H46O8

Molecular Weight: 846.98

Associated Items:

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES:  Oc1ccc2c(c1)CCc1ccc(cc1)Oc1cc(cc(-c3cc4c(cc3O)CCc3ccc(cc3)Oc3cc(ccc3O)CCc3ccc-4c(O)c3)c1O)CCc1ccc-2c(O)c1

Standard InChI:  InChI=1S/C56H46O8/c57-41-16-23-44-39(30-41)14-5-33-9-19-43(20-10-33)64-55-29-38(4-3-36-11-21-45(44)51(59)26-36)25-49(56(55)62)48-32-47-40(31-53(48)61)15-6-34-7-17-42(18-8-34)63-54-28-37(13-24-50(54)58)2-1-35-12-22-46(47)52(60)27-35/h7-13,16-32,57-62H,1-6,14-15H2

Standard InChI Key:  COKMMTSCVUNTGM-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

  1. Parent:

    ALA5290566

    ---

Associated Targets(Human)

POLB Tchem DNA polymerase beta (23632 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: YesOral: NoChemical Probe: NoParenteral: No
Molecule Type: Topical: 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: 846.98Molecular Weight (Monoisotopic): 846.3193AlogP: 12.27#Rotatable Bonds: 1
Polar Surface Area: 139.84Molecular Species: NEUTRALHBA: 8HBD: 6
#RO5 Violations: 3HBA (Lipinski): 8HBD (Lipinski): 6#RO5 Violations (Lipinski): 3
CX Acidic pKa: 8.14CX Basic pKa: CX LogP: 14.29CX LogD: 14.22
Aromatic Rings: 8Heavy Atoms: 64QED Weighted: 0.10Np Likeness Score: 1.22

References

1. Asakawa Y, Ludwiczuk A..  (2018)  Chemical Constituents of Bryophytes: Structures and Biological Activity.,  81  (3): [PMID:29019405] [10.1021/acs.jnatprod.6b01046]

Source