ID: ALA3747539
Max Phase: Preclinical
Molecular Formula: C33H40O19
Molecular Weight: 740.66
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)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/C33H40O19/c1-10-19(37)23(41)26(44)31(47-10)46-9-17-21(39)25(43)30(52-32-27(45)24(42)20(38)11(2)48-32)33(50-17)51-29-22(40)18-15(36)7-14(35)8-16(18)49-28(29)12-3-5-13(34)6-4-12/h3-8,10-11,17,19-21,23-27,30-39,41-45H,9H2,1-2H3/t10-,11-,17+,19-,20-,21-,23+,24+,25-,26+,27+,30+,31+,32-,33-/m0/s1
Standard InChI Key: WRXVPTMENPZUIZ-MOVIZTNPSA-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: 740.66 | Molecular Weight (Monoisotopic): 740.2164 | AlogP: -2.54 | #Rotatable Bonds: 8 |
| Polar Surface Area: 308.12 | Molecular Species: ACID | HBA: 19 | HBD: 11 |
| #RO5 Violations: 3 | HBA (Lipinski): 19 | HBD (Lipinski): 11 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 6.37 | CX Basic pKa: | CX LogP: -1.29 | CX LogD: -2.45 |
| Aromatic Rings: 3 | Heavy Atoms: 52 | QED Weighted: 0.11 | Np Likeness Score: 1.83 |
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):