ID: ALA1779457

Max Phase: Preclinical

Molecular Formula: C72H58O10

Molecular Weight: 1083.25

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  O=C(/C=C/c1ccc(OCc2ccccc2)c(-c2cc(/C=C/C(=O)c3c(O)cc(OCc4ccccc4)cc3OCc3ccccc3)ccc2OCc2ccccc2)c1)c1c(O)cc(OCc2ccccc2)cc1OCc1ccccc1

Standard InChI:  InChI=1S/C72H58O10/c73-63(71-65(75)41-59(77-45-53-19-7-1-8-20-53)43-69(71)81-49-57-27-15-5-16-28-57)35-31-51-33-37-67(79-47-55-23-11-3-12-24-55)61(39-51)62-40-52(34-38-68(62)80-48-56-25-13-4-14-26-56)32-36-64(74)72-66(76)42-60(78-46-54-21-9-2-10-22-54)44-70(72)82-50-58-29-17-6-18-30-58/h1-44,75-76H,45-50H2/b35-31+,36-32+

Standard InChI Key:  BNAXXLVIWYHLPZ-QUTRQNJUSA-N

Associated Targets(non-human)

Aspergillus oryzae 433 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Fusarium solani 1274 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Candida albicans 78123 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Candida parapsilosis 8521 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Cryptococcus neoformans 21258 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Aspergillus niger 16508 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

Properties

Molecular Weight: 1083.25Molecular Weight (Monoisotopic): 1082.4030AlogP: #Rotatable Bonds:
Polar Surface Area: Molecular Species: HBA: HBD:
#RO5 Violations: HBA (Lipinski): HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: CX LogP: CX LogD:
Aromatic Rings: Heavy Atoms: QED Weighted: Np Likeness Score:

References

1. Sagrera G, Bertucci A, Vazquez A, Seoane G..  (2011)  Synthesis and antifungal activities of natural and synthetic biflavonoids.,  19  (10): [PMID:21530273] [10.1016/j.bmc.2011.04.010]

Source