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palmarumycin C8 ID: ALA3342632
Chembl Id: CHEMBL3342632
PubChem CID: 118716598
Max Phase: Preclinical
Molecular Formula: C20H13ClO6
Molecular Weight: 384.77
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: O=C1C(Cl)=CC2(Oc3cccc4cccc(c34)O2)[C@]23O[C@]12[C@H](O)CCC3=O
Standard InChI: InChI=1S/C20H13ClO6/c21-11-9-18(20-15(23)8-7-14(22)19(20,27-20)17(11)24)25-12-5-1-3-10-4-2-6-13(26-18)16(10)12/h1-6,9,14,22H,7-8H2/t14-,19-,20+/m1/s1
Standard InChI Key: KDRDVNRYLTWNLC-XMCHAPAWSA-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: 384.77Molecular Weight (Monoisotopic): 384.0401AlogP: 2.24#Rotatable Bonds: 0Polar Surface Area: 85.36Molecular Species: NEUTRALHBA: 6HBD: 1#RO5 Violations: 0HBA (Lipinski): 6HBD (Lipinski): 1#RO5 Violations (Lipinski): 0CX Acidic pKa: 13.67CX Basic pKa: CX LogP: 3.37CX LogD: 3.37Aromatic Rings: 2Heavy Atoms: 27QED Weighted: 0.70Np Likeness Score: 1.36
References 1. Shan T, Tian J, Wang X, Mou Y, Mao Z, Lai D, Dai J, Peng Y, Zhou L, Wang M.. (2014) Bioactive spirobisnaphthalenes from the endophytic fungus Berkleasmium sp., 77 (10): [PMID:25237727 ] [10.1021/np400988a ]