Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2235446
Max Phase: Preclinical
Molecular Formula: C27H32O6
Molecular Weight: 452.55
Molecule Type: Small molecule
Associated Items:
ID: ALA2235446
Max Phase: Preclinical
Molecular Formula: C27H32O6
Molecular Weight: 452.55
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C=C(C)C(CC=C(C)C)Cc1c(O)cc(OC)c2c1OC(c1ccc(OC)cc1O)CC2=O
Standard InChI: InChI=1S/C27H32O6/c1-15(2)7-8-17(16(3)4)11-20-22(29)13-25(32-6)26-23(30)14-24(33-27(20)26)19-10-9-18(31-5)12-21(19)28/h7,9-10,12-13,17,24,28-29H,3,8,11,14H2,1-2,4-6H3
Standard InChI Key: WGYZIUPQEBQQND-UHFFFAOYSA-N
Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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: 452.55 | Molecular Weight (Monoisotopic): 452.2199 | AlogP: 5.91 | #Rotatable Bonds: 8 |
Polar Surface Area: 85.22 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
#RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
CX Acidic pKa: 8.08 | CX Basic pKa: | CX LogP: 5.46 | CX LogD: 5.38 |
Aromatic Rings: 2 | Heavy Atoms: 33 | QED Weighted: 0.48 | Np Likeness Score: 2.31 |
1. Rastija V, Beslo D, Nikolic S. (2012) Two-dimensional quantitative structureactivity relationship study on polyphenols as inhibitors of -glucosidase, 21 (12): [10.1007/s00044-011-9938-0] |
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