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Secalonic acid F ID: ALA4643519
Chembl Id: CHEMBL4643519
Max Phase: Preclinical
Molecular Formula: C32H30O14
Molecular Weight: 638.58
Molecule Type: Unknown
Associated Items:
Names and Identifiers Canonical SMILES: COC(=O)[C@@]12Oc3ccc(-c4ccc5c(c4O)C(O)=C4C(=O)C[C@H](C)[C@H](O)[C@]4(C(=O)OC)O5)c(O)c3C(O)=C1C(=O)C[C@H](C)[C@H]2O
Standard InChI: InChI=1S/C32H30O14/c1-11-9-15(33)21-25(37)19-17(45-31(21,27(11)39)29(41)43-3)7-5-13(23(19)35)14-6-8-18-20(24(14)36)26(38)22-16(34)10-12(2)28(40)32(22,46-18)30(42)44-4/h5-8,11-12,27-28,35-40H,9-10H2,1-4H3/t11-,12-,27-,28+,31+,32+/m0/s1
Standard InChI Key: NFZJAYYORNVZNI-XIBZLVKHSA-N
Associated Targets(Human) Molecule Features Natural Product: YesOral: NoChemical Probe: NoParenteral: NoMolecule Type: UnknownTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Calculated Properties Molecular Weight: 638.58Molecular Weight (Monoisotopic): 638.1636AlogP: 1.85#Rotatable Bonds: 3Polar Surface Area: 226.58Molecular Species: ACIDHBA: 14HBD: 6#RO5 Violations: 3HBA (Lipinski): 14HBD (Lipinski): 6#RO5 Violations (Lipinski): 3CX Acidic pKa: 4.83CX Basic pKa: ┄CX LogP: 1.19CX LogD: -3.09Aromatic Rings: 2Heavy Atoms: 46QED Weighted: 0.26Np Likeness Score: 1.09
References 1. van Stuijvenberg J, Proksch P, Fritz G.. (2020) Targeting the DNA damage response (DDR) by natural compounds., 28 (4): [PMID:31980363 ] [10.1016/j.bmc.2019.115279 ]