bruceantinol B

ID: ALA251342

Chembl Id: CHEMBL251342

Cas Number: 948038-36-6

PubChem CID: 23656477

Max Phase: Preclinical

Molecular Formula: C29H36O13

Molecular Weight: 592.59

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CC(=O)OC(C)(C)/C(C)=C/C(=O)O[C@H]1C(=O)O[C@@H]2C[C@H]3C(C)=C(O)C(=O)C[C@]3(C)[C@H]3[C@@H](O)[C@H](O)[C@@]4(C(=O)O)OC[C@]32[C@@H]14

Standard InChI:  InChI=1S/C29H36O13/c1-11(26(4,5)42-13(3)30)7-17(32)41-20-22-28-10-39-29(22,25(37)38)23(35)19(34)21(28)27(6)9-15(31)18(33)12(2)14(27)8-16(28)40-24(20)36/h7,14,16,19-23,33-35H,8-10H2,1-6H3,(H,37,38)/b11-7+/t14-,16+,19+,20+,21+,22+,23-,27-,28+,29-/m0/s1

Standard InChI Key:  HPJCIKYCFBCHLF-IVOVFOCPSA-N

Alternative Forms

  1. Parent:

Associated Targets(non-human)

Babesia gibsoni (23 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: 592.59Molecular Weight (Monoisotopic): 592.2156AlogP: 0.75#Rotatable Bonds: 5
Polar Surface Area: 203.19Molecular Species: ACIDHBA: 12HBD: 4
#RO5 Violations: 2HBA (Lipinski): 13HBD (Lipinski): 4#RO5 Violations (Lipinski): 2
CX Acidic pKa: 3.29CX Basic pKa: CX LogP: -0.05CX LogD: -3.50
Aromatic Rings: Heavy Atoms: 42QED Weighted: 0.20Np Likeness Score: 3.43

References

1. Subeki, Matsuura H, Takahashi K, Nabeta K, Yamasaki M, Maede Y, Katakura K..  (2007)  Screening of Indonesian medicinal plant extracts for antibabesial activity and isolation of new quassinoids from Brucea javanica.,  70  (10): [PMID:17896817] [10.1021/np070236h]

Source