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Paratrimerin B ID: ALA4865398
PubChem CID: 164621377
Max Phase: Preclinical
Molecular Formula: C45H52O20
Molecular Weight: 912.89
Molecule Type: Unknown
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: CC1=C[C@H](c2cc3ccc(=O)oc3cc2O[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@](C)(/C=C/c2cc3ccc(=O)oc3cc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC1
Standard InChI: InChI=1S/C45H52O20/c1-20-7-9-44(2,10-8-23-12-21-3-5-32(48)60-26(21)14-28(23)62-41-38(54)36(52)34(50)30(16-46)64-41)25(11-20)24-13-22-4-6-33(49)61-27(22)15-29(24)63-42-39(55)37(53)35(51)31(65-42)17-58-43-40(56)45(57,18-47)19-59-43/h3-6,8,10-15,25,30-31,34-43,46-47,50-57H,7,9,16-19H2,1-2H3/b10-8+/t25-,30-,31-,34-,35-,36+,37+,38-,39-,40+,41-,42-,43-,44+,45-/m1/s1
Standard InChI Key: NBPOFJLLFYZMBX-NITREGEVSA-N
Molfile:
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M END Associated Targets(Human) Molecule Features Natural Product: NoOral: 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: 912.89Molecular Weight (Monoisotopic): 912.3052AlogP: -0.73#Rotatable Bonds: 12Polar Surface Area: 318.10Molecular Species: NEUTRALHBA: 20HBD: 10#RO5 Violations: 3HBA (Lipinski): 20HBD (Lipinski): 10#RO5 Violations (Lipinski): 3CX Acidic pKa: 11.86CX Basic pKa: ┄CX LogP: -0.50CX LogD: -0.50Aromatic Rings: 4Heavy Atoms: 65QED Weighted: 0.06Np Likeness Score: 1.74
References 1. Quan KT, Park HB, Yuk H, Lee SJ, Na M.. (2021) Paratrimerins J-Y, Dimeric Coumarins Isolated from the Stems of Paramignya trimera ., 84 (2.0): [PMID:33464899 ] [10.1021/acs.jnatprod.0c00978 ]
