| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3581080
Max Phase: Preclinical
Molecular Formula: C20H22O7
Molecular Weight: 374.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(CC2COc3cc(OC)c(OC)c(OC)c3C2=O)cc1O
Standard InChI: InChI=1S/C20H22O7/c1-23-14-6-5-11(8-13(14)21)7-12-10-27-15-9-16(24-2)19(25-3)20(26-4)17(15)18(12)22/h5-6,8-9,12,21H,7,10H2,1-4H3
Standard InChI Key: QPXDJAQCABFFAR-UHFFFAOYSA-N
Associated Targets(Human)
Y79 (258 Activities)
HUVEC (11049 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ARPE-19 (321 Activities)
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Molecule Features
| 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 |
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 |
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Properties
| Molecular Weight: 374.39 | Molecular Weight (Monoisotopic): 374.1366 | AlogP: 2.86 | #Rotatable Bonds: 6 |
| Polar Surface Area: 83.45 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.90 | CX Basic pKa: | CX LogP: 2.50 | CX LogD: 2.50 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.83 | Np Likeness Score: 1.38 |
References
| 1. Basavarajappa HD, Lee B, Lee H, Sulaiman RS, An H, Magaña C, Shadmand M, Vayl A, Rajashekhar G, Kim EY, Suh YG, Lee K, Seo SY, Corson TW.. (2015) Synthesis and Biological Evaluation of Novel Homoisoflavonoids for Retinal Neovascularization., 58 (12): [PMID:26035340] [10.1021/acs.jmedchem.5b00449] |
| 2. Schwikkard S, Whitmore H, Sishtla K, Sulaiman RS, Shetty T, Basavarajappa HD, Waller C, Alqahtani A, Frankemoelle L, Chapman A, Crouch N, Wetschnig W, Knirsch W, Andriantiana J, Mas-Claret E, Langat MK, Mulholland D, Corson TW.. (2019) The Antiangiogenic Activity of Naturally Occurring and Synthetic Homoisoflavonoids from the Hyacinthaceae ( sensu APGII)., 82 (5): [PMID:30951308] [10.1021/acs.jnatprod.8b00989] |
Source
Source(1):