ID: ALA3794508

Max Phase: Preclinical

Molecular Formula: C32H54O8

Molecular Weight: 566.78

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  CC1=C[C@@]2(C)[C@H]([C@@H](C)[C@H](O)C[C@H]2O)[C@@H](/C=C(\C)C(=O)O)[C@@H]1/C(C)=C/C[C@H](O)C[C@@H](O)C[C@@H](O)[C@H](C)[C@@H](O)C(C)C

Standard InChI:  InChI=1S/C32H54O8/c1-16(2)30(38)21(7)25(35)13-23(34)12-22(33)10-9-17(3)28-19(5)15-32(8)27(37)14-26(36)20(6)29(32)24(28)11-18(4)31(39)40/h9,11,15-16,20-30,33-38H,10,12-14H2,1-8H3,(H,39,40)/b17-9+,18-11+/t20-,21-,22-,23+,24-,25+,26+,27+,28+,29+,30-,32+/m0/s1

Standard InChI Key:  ZKOFNQJFSBAGJP-GSVKTUBJSA-N

Associated Targets(Human)

ACHE Tclin Acetylcholinesterase (18204 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
NCI-H1975 (4994 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
K562 (73714 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MCF7 (126967 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Staphylococcus aureus (210822 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Shewanella oneidensis (35 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: 566.78Molecular Weight (Monoisotopic): 566.3819AlogP: 3.45#Rotatable Bonds: 12
Polar Surface Area: 158.68Molecular Species: ACIDHBA: 7HBD: 7
#RO5 Violations: 2HBA (Lipinski): 8HBD (Lipinski): 7#RO5 Violations (Lipinski): 2
CX Acidic pKa: 4.49CX Basic pKa: CX LogP: 1.91CX LogD: -0.90
Aromatic Rings: 0Heavy Atoms: 40QED Weighted: 0.14Np Likeness Score: 2.15

References

1. Nong XH, Zhang XY, Xu XY, Wang J, Qi SH..  (2016)  Nahuoic Acids B-E, Polyhydroxy Polyketides from the Marine-Derived Streptomyces sp. SCSGAA 0027.,  79  (1): [PMID:26684286] [10.1021/acs.jnatprod.5b00805]

Source