| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA445807
Max Phase: Preclinical
Molecular Formula: C28H24O16
Molecular Weight: 616.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@H]1O[C@@H](Oc2c(-c3cc(O)c(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@@H](O)[C@@H](O)[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1
Standard InChI: InChI=1S/C28H24O16/c1-8-24(43-27(40)10-4-15(33)20(36)16(34)5-10)22(38)23(39)28(41-8)44-26-21(37)18-12(30)6-11(29)7-17(18)42-25(26)9-2-13(31)19(35)14(32)3-9/h2-8,22-24,28-36,38-39H,1H3/t8-,22-,23+,24-,28+/m1/s1
Standard InChI Key: SOXQRBCUPOQXQV-RIZUBJKGSA-N
Associated Targets(non-human)
Heliothis virescens 272 Activities
Solanum lycopersicum 493 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 616.48 | Molecular Weight (Monoisotopic): 616.1064 | AlogP: 1.18 | #Rotatable Bonds: 5 |
| Polar Surface Area: 277.27 | Molecular Species: ACID | HBA: 16 | HBD: 10 |
| #RO5 Violations: 3 | HBA (Lipinski): 16 | HBD (Lipinski): 10 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 6.36 | CX Basic pKa: | CX LogP: 2.18 | CX LogD: 0.90 |
| Aromatic Rings: 4 | Heavy Atoms: 44 | QED Weighted: 0.11 | Np Likeness Score: 1.82 |
References
| 1. Nicollier G, Thompson AC. (1983) Flavonoids of Desmanthus illinoensis, 46 (1): [10.1021/np50025a011] |
Source
Source(1):