ID: ALA3747460
Max Phase: Preclinical
Molecular Formula: C33H38O19
Molecular Weight: 738.65
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)O[C@H](COC(=O)CC(C)(O)CC(=O)O)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
Standard InChI: InChI=1S/C33H38O19/c1-12-22(40)25(43)27(45)31(48-12)52-30-26(44)23(41)18(11-47-20(39)10-33(2,46)9-19(37)38)50-32(30)51-29-24(42)21-16(36)7-15(35)8-17(21)49-28(29)13-3-5-14(34)6-4-13/h3-8,12,18,22-23,25-27,30-32,34-36,40-41,43-46H,9-11H2,1-2H3,(H,37,38)/t12-,18+,22-,23-,25+,26-,27+,30+,31-,32-,33?/m0/s1
Standard InChI Key: CYZNENPUKZDLFB-UWFLJWDHSA-N
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: 738.65 | Molecular Weight (Monoisotopic): 738.2007 | AlogP: -1.23 | #Rotatable Bonds: 11 |
| Polar Surface Area: 312.80 | Molecular Species: ACID | HBA: 18 | HBD: 10 |
| #RO5 Violations: 3 | HBA (Lipinski): 19 | HBD (Lipinski): 10 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 3.75 | CX Basic pKa: | CX LogP: -0.65 | CX LogD: -5.09 |
| Aromatic Rings: 3 | Heavy Atoms: 52 | QED Weighted: 0.10 | Np Likeness Score: 2.05 |
References
| 1. Krasteva I, Bratkov V, Bucar F, Kunert O, Kollroser M, Kondeva-Burdina M, Ionkova I.. (2015) Flavoalkaloids and Flavonoids from Astragalus monspessulanus., 78 (11): [PMID:26558405] [10.1021/acs.jnatprod.5b00502] |
Source
Source(1):