Fusarielin J

ID: ALA4646753

Chembl Id: CHEMBL4646753

PubChem CID: 132571663

Max Phase: Preclinical

Molecular Formula: C33H46O6

Molecular Weight: 538.73

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  C/C=C(\C)[C@H]1[C@@H](/C=C/C=C(\C)[C@@H](O)[C@@H](C)CO)[C@@H]2C[C@@H](OC(=O)Cc3ccccc3)[C@](C)(O)C[C@H]2[C@@H]2O[C@@]21C

Standard InChI:  InChI=1S/C33H46O6/c1-7-20(2)29-24(15-11-12-21(3)30(36)22(4)19-34)25-17-27(38-28(35)16-23-13-9-8-10-14-23)32(5,37)18-26(25)31-33(29,6)39-31/h7-15,22,24-27,29-31,34,36-37H,16-19H2,1-6H3/b15-11+,20-7+,21-12+/t22-,24-,25-,26+,27+,29-,30+,31-,32+,33+/m0/s1

Standard InChI Key:  AOBUBCCLDFTBKJ-FSWFDHHQSA-N

Alternative Forms

  1. Parent:

    ALA4646753

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Associated Targets(Human)

SU.86.86 (120 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: 538.73Molecular Weight (Monoisotopic): 538.3294AlogP: 4.78#Rotatable Bonds: 9
Polar Surface Area: 99.52Molecular Species: NEUTRALHBA: 6HBD: 3
#RO5 Violations: 1HBA (Lipinski): 6HBD (Lipinski): 3#RO5 Violations (Lipinski): 1
CX Acidic pKa: 13.82CX Basic pKa: CX LogP: 4.17CX LogD: 4.17
Aromatic Rings: 1Heavy Atoms: 39QED Weighted: 0.18Np Likeness Score: 2.43

References

1. van Stuijvenberg J, Proksch P, Fritz G..  (2020)  Targeting the DNA damage response (DDR) by natural compounds.,  28  (4): [PMID:31980363] [10.1016/j.bmc.2019.115279]

Source