Penixylarin B

ID: ALA4456485

Chembl Id: CHEMBL4456485

PubChem CID: 145721054

Max Phase: Preclinical

Molecular Formula: C33H50O9S

Molecular Weight: 622.82

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  CCCCC[C@@H](CCCCCCCCCCCc1cc(O)cc(O)c1Cc1c(O)c(C)cc(C(C)=O)c1O)OS(=O)(=O)O

Standard InChI:  InChI=1S/C33H50O9S/c1-4-5-13-17-27(42-43(39,40)41)18-15-12-10-8-6-7-9-11-14-16-25-20-26(35)21-31(36)29(25)22-30-32(37)23(2)19-28(24(3)34)33(30)38/h19-21,27,35-38H,4-18,22H2,1-3H3,(H,39,40,41)/t27-/m0/s1

Standard InChI Key:  JFJNMPULPPURRE-MHZLTWQESA-N

Alternative Forms

  1. Parent:

    ALA4456485

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Associated Targets(Human)

HL-60 (67320 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
K562 (73714 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Bel-7402 (4577 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HCT-116 (91556 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
A549 (127892 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HeLa (62764 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
L02 (4864 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MGC-803 (6426 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
SH-SY5Y (11521 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PC-3 (62116 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MDA-MB-231 (73002 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Penicillium crustosum (31 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Mycolicibacterium phlei (631 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Bacillus subtilis (32866 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Vibrio parahaemolyticus (473 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: YesOral: 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: 622.82Molecular Weight (Monoisotopic): 622.3176AlogP: 7.82#Rotatable Bonds: 21
Polar Surface Area: 161.59Molecular Species: ACIDHBA: 8HBD: 5
#RO5 Violations: 2HBA (Lipinski): 9HBD (Lipinski): 5#RO5 Violations (Lipinski): 2
CX Acidic pKa: -1.10CX Basic pKa: CX LogP: 9.87CX LogD: 6.55
Aromatic Rings: 2Heavy Atoms: 43QED Weighted: 0.05Np Likeness Score: 1.09

References

1. Yu G, Sun Z, Peng J, Zhu M, Che Q, Zhang G, Zhu T, Gu Q, Li D..  (2019)  Secondary Metabolites Produced by Combined Culture of Penicillium crustosum and a Xylaria sp.,  82  (7): [PMID:31265288] [10.1021/acs.jnatprod.9b00345]

Source