ID: ALA3747495
Max Phase: Preclinical
Molecular Formula: C39H49NO21
Molecular Weight: 867.81
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)cc4)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/C39H49NO21/c1-13-23(45)27(49)30(52)37(56-13)55-12-21-25(47)29(51)35(61-38-31(53)28(50)24(46)14(2)57-38)39(58-21)60-34-26(48)22-20(44)10-19(43)17(11-40-9-3-4-18(42)36(40)54)33(22)59-32(34)15-5-7-16(41)8-6-15/h5-8,10,13-14,18,21,23-25,27-31,35,37-39,41-47,49-53H,3-4,9,11-12H2,1-2H3/t13-,14-,18?,21+,23-,24-,25-,27+,28+,29-,30+,31+,35+,37+,38-,39-/m0/s1
Standard InChI Key: HWLQEFXGHDFIIL-BRLPPCAJSA-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: 867.81 | Molecular Weight (Monoisotopic): 867.2797 | AlogP: -3.06 | #Rotatable Bonds: 10 |
| Polar Surface Area: 348.66 | Molecular Species: ACID | HBA: 21 | HBD: 12 |
| #RO5 Violations: 3 | HBA (Lipinski): 22 | HBD (Lipinski): 12 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 6.12 | CX Basic pKa: | CX LogP: -2.32 | CX LogD: -3.71 |
| Aromatic Rings: 3 | Heavy Atoms: 61 | QED Weighted: 0.10 | Np Likeness Score: 1.58 |
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):