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Paratrimerin K ID: ALA4861101
PubChem CID: 164612592
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](COC3OC[C@@H](O)[C@H](O)[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/c1-19-7-9-45(2,10-8-22-12-20-3-5-32(48)60-26(20)14-28(22)62-43-40(56)37(53)35(51)30(16-46)64-43)24(11-19)23-13-21-4-6-33(49)61-27(21)15-29(23)63-44-41(57)38(54)36(52)31(65-44)18-59-42-39(55)34(50)25(47)17-58-42/h3-6,8,10-15,24-25,30-31,34-44,46-47,50-57H,7,9,16-18H2,1-2H3/b10-8+/t24-,25+,30+,31+,34-,35+,36+,37-,38-,39+,40+,41+,42?,43+,44+,45+/m0/s1
Standard InChI Key: XQPPEMQLMRLWOY-VNQZHNMZSA-N
Molfile:
RDKit 2D
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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: -0.74#Rotatable Bonds: 11Polar Surface Area: 318.10Molecular Species: NEUTRALHBA: 20HBD: 10#RO5 Violations: 3HBA (Lipinski): 20HBD (Lipinski): 10#RO5 Violations (Lipinski): 3CX Acidic pKa: 11.82CX Basic pKa: ┄CX LogP: -0.36CX LogD: -0.36Aromatic Rings: 4Heavy Atoms: 65QED Weighted: 0.07Np Likeness Score: 1.57
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 ]
