ID: ALA3746791
Max Phase: Preclinical
Molecular Formula: C39H50O24
Molecular Weight: 902.81
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)oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)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/C39H50O24/c1-11-21(43)26(48)30(52)36(56-11)55-10-19-24(46)29(51)35(63-37-31(53)27(49)22(44)12(2)57-37)39(61-19)62-34-25(47)20-16(42)7-15(58-38-32(54)28(50)23(45)18(9-40)60-38)8-17(20)59-33(34)13-3-5-14(41)6-4-13/h3-8,11-12,18-19,21-24,26-32,35-46,48-54H,9-10H2,1-2H3/t11-,12-,18+,19+,21-,22-,23+,24-,26+,27+,28-,29-,30+,31+,32+,35+,36+,37-,38+,39-/m0/s1
Standard InChI Key: WGPZTJGIINXQLM-LURRSPJKSA-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: 902.81 | Molecular Weight (Monoisotopic): 902.2692 | AlogP: -5.07 | #Rotatable Bonds: 11 |
| Polar Surface Area: 387.27 | Molecular Species: NEUTRAL | HBA: 24 | HBD: 14 |
| #RO5 Violations: 3 | HBA (Lipinski): 24 | HBD (Lipinski): 14 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 7.08 | CX Basic pKa: | CX LogP: -3.56 | CX LogD: -4.06 |
| Aromatic Rings: 3 | Heavy Atoms: 63 | QED Weighted: 0.09 | Np Likeness Score: 1.69 |
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):