rezishanone D

ID: ALA464575

Chembl Id: CHEMBL464575

PubChem CID: 44584012

Max Phase: Preclinical

Molecular Formula: C18H26O5

Molecular Weight: 322.40

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Synonyms: Rezishanone D | CHEMBL464575

Canonical SMILES:  C/C=C/CC/C(O)=C1\C(=O)[C@]2(C)C(=O)[C@@](C)(O)[C@H]1C[C@@H]2OCC

Standard InChI:  InChI=1S/C18H26O5/c1-5-7-8-9-12(19)14-11-10-13(23-6-2)17(3,15(14)20)16(21)18(11,4)22/h5,7,11,13,19,22H,6,8-10H2,1-4H3/b7-5+,14-12+/t11-,13-,17+,18-/m0/s1

Standard InChI Key:  YVLSHRWZRCIYQN-JNULFILWSA-N

Alternative Forms

  1. Parent:

    ALA464575

    REZISHANONE D

Associated Targets(non-human)

Bacillus subtilis (32866 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Staphylococcus aureus (210822 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Candida albicans (78123 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Desmodesmus subspicatus (42 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Streptomyces viridochromogenes (58 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Escherichia coli (133304 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Rhizomucor miehei (120 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Chlorella vulgaris (142 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Chlorella sorokiniana (43 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: 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: 322.40Molecular Weight (Monoisotopic): 322.1780AlogP: 2.49#Rotatable Bonds: 5
Polar Surface Area: 83.83Molecular Species: NEUTRALHBA: 5HBD: 2
#RO5 Violations: 0HBA (Lipinski): 5HBD (Lipinski): 2#RO5 Violations (Lipinski): 0
CX Acidic pKa: 9.36CX Basic pKa: CX LogP: 2.58CX LogD: 2.57
Aromatic Rings: 0Heavy Atoms: 23QED Weighted: 0.35Np Likeness Score: 2.51

References

1. Maskey RP, Grün-Wollny I, Laatsch H..  (2005)  Sorbicillin analogues and related dimeric compounds from Penicillium notatum.,  68  (6): [PMID:15974609] [10.1021/np040137t]

Source