| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4474477
Max Phase: Preclinical
Molecular Formula: C20H22O7
Molecular Weight: 374.39
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc(C[C@@H]2COc3cc(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/t12-/m1/s1
Standard InChI Key: QPXDJAQCABFFAR-GFCCVEGCSA-N
Associated Targets(Human)
Y79 (258 Activities)
ARPE-19 (321 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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 |
|---|
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. 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):