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Aureol B ID: ALA3746835
Chembl Id: CHEMBL3746835
PubChem CID: 127037890
Max Phase: Preclinical
Molecular Formula: C21H28O2
Molecular Weight: 312.45
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: C=C1CCC[C@@]23Oc4ccc(O)cc4C[C@]2(C)[C@@H](C)CC[C@@]13C
Standard InChI: InChI=1S/C21H28O2/c1-14-6-5-10-21-19(14,3)11-9-15(2)20(21,4)13-16-12-17(22)7-8-18(16)23-21/h7-8,12,15,22H,1,5-6,9-11,13H2,2-4H3/t15-,19-,20+,21-/m0/s1
Standard InChI Key: WZYVJXDUUUEAEV-KQLYMOGASA-N
Associated Targets(Human) Associated Targets(non-human) Molecule Features Natural Product: YesOral: 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: 312.45Molecular Weight (Monoisotopic): 312.2089AlogP: 5.25#Rotatable Bonds: 0Polar Surface Area: 29.46Molecular Species: NEUTRALHBA: 2HBD: 1#RO5 Violations: 1HBA (Lipinski): 2HBD (Lipinski): 1#RO5 Violations (Lipinski): 1CX Acidic pKa: 9.99CX Basic pKa: CX LogP: 5.41CX LogD: 5.41Aromatic Rings: 1Heavy Atoms: 23QED Weighted: 0.66Np Likeness Score: 2.62
References 1. Kim CK, Woo JK, Kim SH, Cho E, Lee YJ, Lee HS, Sim CJ, Oh DC, Oh KB, Shin J.. (2015) Meroterpenoids from a Tropical Dysidea sp. Sponge., 78 (11): [PMID:26551342 ] [10.1021/acs.jnatprod.5b00867 ]
