ID: ALA3746088
Max Phase: Preclinical
Molecular Formula: C33H38O20
Molecular Weight: 754.65
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3c(-c4ccc(O)c(O)c4)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/C33H38O20/c1-11-22(41)25(44)27(46)31(49-11)53-30-26(45)23(42)18(10-48-20(40)9-33(2,47)8-19(38)39)51-32(30)52-29-24(43)21-16(37)6-13(34)7-17(21)50-28(29)12-3-4-14(35)15(36)5-12/h3-7,11,18,22-23,25-27,30-32,34-37,41-42,44-47H,8-10H2,1-2H3,(H,38,39)/t11-,18+,22-,23-,25+,26-,27+,30+,31-,32-,33?/m0/s1
Standard InChI Key: ASOAXQKETNAUHE-JCULEJJSSA-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: 754.65 | Molecular Weight (Monoisotopic): 754.1956 | AlogP: -1.52 | #Rotatable Bonds: 11 |
| Polar Surface Area: 333.03 | Molecular Species: ACID | HBA: 19 | HBD: 11 |
| #RO5 Violations: 3 | HBA (Lipinski): 20 | HBD (Lipinski): 11 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 3.75 | CX Basic pKa: | CX LogP: -0.95 | CX LogD: -5.39 |
| Aromatic Rings: 3 | Heavy Atoms: 53 | QED Weighted: 0.08 | Np Likeness Score: 2.11 |
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):