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gracilin A ID: ALA449214
Chembl Id: CHEMBL449214
PubChem CID: 21602349
Max Phase: Preclinical
Molecular Formula: C23H34O5
Molecular Weight: 390.52
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: C/C=C1\C([C@@]2(C)CCCC(C)(C)C2)=CC[C@H]2[C@H](OC(C)=O)O[C@H](OC(C)=O)[C@@H]12
Standard InChI: InChI=1S/C23H34O5/c1-7-16-18(23(6)12-8-11-22(4,5)13-23)10-9-17-19(16)21(27-15(3)25)28-20(17)26-14(2)24/h7,10,17,19-21H,8-9,11-13H2,1-6H3/b16-7+/t17-,19+,20-,21+,23+/m1/s1
Standard InChI Key: APJJJQRQXHYHMQ-WQFOLUMZSA-N
Associated Targets(Human) Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: 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: 390.52Molecular Weight (Monoisotopic): 390.2406AlogP: 4.91#Rotatable Bonds: 3Polar Surface Area: 61.83Molecular Species: NEUTRALHBA: 5HBD: ┄#RO5 Violations: ┄HBA (Lipinski): 5HBD (Lipinski): ┄#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: ┄CX LogP: 4.31CX LogD: 4.31Aromatic Rings: ┄Heavy Atoms: 28QED Weighted: 0.64Np Likeness Score: 2.54
References 1. Potts BC, Faulkner DJ, Jacobs RS.. (1992) Phospholipase A2 inhibitors from marine organisms., 55 (12): [PMID:1294693 ] [10.1021/np50090a001 ] 2. Rateb ME, Houssen WE, Schumacher M, Harrison WT, Diederich M, Ebel R, Jaspars M.. (2009) Bioactive diterpene derivatives from the marine sponge Spongionella sp., 72 (8): [PMID:19601607 ] [10.1021/np900233c ]