| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ERYBREADIN D
ID: ALA1087148
Max Phase: Preclinical
Molecular Formula: C25H26O4
Molecular Weight: 390.48
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): Erybreadin D
Synonyms from Alternative Forms(1):
Canonical SMILES: CC(C)=CCc1c(O)ccc2c1OC[C@H]1c3ccc4c(c3O[C@@H]21)OC(C)(C)C=C4
Standard InChI: InChI=1S/C25H26O4/c1-14(2)5-7-17-20(26)10-9-18-22(17)27-13-19-16-8-6-15-11-12-25(3,4)29-21(15)24(16)28-23(18)19/h5-6,8-12,19,23,26H,7,13H2,1-4H3/t19-,23-/m0/s1
Standard InChI Key: YODBFZQPDZJGJG-CVDCTZTESA-N
Associated Targets(Human)
Protein-tyrosine phosphatase 1B 8528 Activities
MCF7 126967 Activities
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Associated Targets(non-human)
RAW264.7 28094 Activities
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5'-AMP-activated protein kinase 31 Activities
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Molecule Features
| Natural Product: Yes | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 390.48 | Molecular Weight (Monoisotopic): 390.1831 | AlogP: 5.69 | #Rotatable Bonds: 2 |
| Polar Surface Area: 47.92 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.22 | CX Basic pKa: | CX LogP: 5.30 | CX LogD: 5.29 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.67 | Np Likeness Score: 2.85 |
References
| 1. Nguyen PH, Le TV, Thuong PT, Dao TT, Ndinteh DT, Mbafor JT, Kang KW, Oh WK.. (2009) Cytotoxic and PTP1B inhibitory activities from Erythrina abyssinica., 19 (23): [PMID:19836230] [10.1016/j.bmcl.2009.09.108] |
| 2. Ahn J, Kim YM, Chae HS, Choi YH, Ahn HC, Yoo H, Kang M, Kim J, Chin YW.. (2019) Prenylated Flavonoids from the Roots and Rhizomes of Sophora tonkinensis and Their Effects on the Expression of Inflammatory Mediators and Proprotein Convertase Subtilisin/Kexin Type 9., 82 (2): [PMID:30698432] [10.1021/acs.jnatprod.8b00748] |
Source
Source(1):