ID: ALA3621760
Chembl Id: CHEMBL3621760
PubChem CID: 122191400
Max Phase: Preclinical
Molecular Formula: C36H40O7
Molecular Weight: 584.71
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(CCCCCCC[C@H](O)c1ccccc1)c1c(O)cc(O)c(C(CCc2ccccc2)c2ccc(O)cc2O)c1O
Standard InChI: InChI=1S/C36H40O7/c37-26-19-21-27(31(40)22-26)28(20-18-24-12-6-4-7-13-24)34-32(41)23-33(42)35(36(34)43)30(39)17-11-3-1-2-10-16-29(38)25-14-8-5-9-15-25/h4-9,12-15,19,21-23,28-29,37-38,40-43H,1-3,10-11,16-18,20H2/t28?,29-/m0/s1
Standard InChI Key: SFMYZRWWBNWLBN-XIJSCUBXSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Natural Product: No | 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 584.71 | Molecular Weight (Monoisotopic): 584.2774 | AlogP: 7.63 | #Rotatable Bonds: 15 |
| Polar Surface Area: 138.45 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 6 |
| #RO5 Violations: 3 | HBA (Lipinski): 7 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 7.62 | CX Basic pKa: | CX LogP: 9.43 | CX LogD: 9.22 |
| Aromatic Rings: 4 | Heavy Atoms: 43 | QED Weighted: 0.06 | Np Likeness Score: 0.79 |
| 1. Ramadhan R, Phuwapraisirisan P.. (2015) New arylalkanones from Horsfieldia macrobotrys, effective antidiabetic agents concomitantly inhibiting α-glucosidase and free radicals., 25 (20): [PMID:26343830] [10.1016/j.bmcl.2015.08.069] |
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