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Pusilatin C ID: ALA5290566
Max Phase: Preclinical
Molecular Formula: C56H46O8
Molecular Weight: 846.98
Associated Items:
Names and Identifiers Canonical SMILES: Oc1ccc2c(c1)CCc1ccc(cc1)Oc1cc(cc(-c3cc4c(cc3O)CCc3ccc(cc3)Oc3cc(ccc3O)CCc3ccc-4c(O)c3)c1O)CCc1ccc-2c(O)c1
Standard InChI: InChI=1S/C56H46O8/c57-41-16-23-44-39(30-41)14-5-33-9-19-43(20-10-33)64-55-29-38(4-3-36-11-21-45(44)51(59)26-36)25-49(56(55)62)48-32-47-40(31-53(48)61)15-6-34-7-17-42(18-8-34)63-54-28-37(13-24-50(54)58)2-1-35-12-22-46(47)52(60)27-35/h7-13,16-32,57-62H,1-6,14-15H2
Standard InChI Key: COKMMTSCVUNTGM-UHFFFAOYSA-N
Molfile:
RDKit 2D
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M END Associated Targets(Human) Molecule Features Natural Product: YesOral: NoChemical Probe: NoParenteral: NoMolecule Type: Topical: 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: 846.98Molecular Weight (Monoisotopic): 846.3193AlogP: 12.27#Rotatable Bonds: 1Polar Surface Area: 139.84Molecular Species: NEUTRALHBA: 8HBD: 6#RO5 Violations: 3HBA (Lipinski): 8HBD (Lipinski): 6#RO5 Violations (Lipinski): 3CX Acidic pKa: 8.14CX Basic pKa: ┄CX LogP: 14.29CX LogD: 14.22Aromatic Rings: 8Heavy Atoms: 64QED Weighted: 0.10Np Likeness Score: 1.22