ID: ALA3745910
Max Phase: Preclinical
Molecular Formula: C39H49NO22
Molecular Weight: 883.81
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4c(CN5CCCC(O)C5=O)c(O)cc(O)c4c3=O)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O
Standard InChI: InChI=1S/C39H49NO22/c1-12-23(46)27(50)30(53)37(57-12)56-11-21-25(48)29(52)35(62-38-31(54)28(51)24(47)13(2)58-38)39(59-21)61-34-26(49)22-20(45)9-18(43)15(10-40-7-3-4-17(42)36(40)55)33(22)60-32(34)14-5-6-16(41)19(44)8-14/h5-6,8-9,12-13,17,21,23-25,27-31,35,37-39,41-48,50-54H,3-4,7,10-11H2,1-2H3/t12-,13-,17?,21+,23-,24-,25-,27+,28+,29-,30+,31+,35+,37+,38-,39-/m0/s1
Standard InChI Key: SSICKYJGUJQSAL-LNYDPWEUSA-N
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 |
|---|
Properties
| Molecular Weight: 883.81 | Molecular Weight (Monoisotopic): 883.2746 | AlogP: -3.35 | #Rotatable Bonds: 10 |
| Polar Surface Area: 368.89 | Molecular Species: ACID | HBA: 22 | HBD: 13 |
| #RO5 Violations: 3 | HBA (Lipinski): 23 | HBD (Lipinski): 13 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 6.12 | CX Basic pKa: | CX LogP: -2.62 | CX LogD: -4.01 |
| Aromatic Rings: 3 | Heavy Atoms: 62 | QED Weighted: 0.09 | Np Likeness Score: 1.62 |
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):