ID: ALA3746753
Max Phase: Preclinical
Molecular Formula: C39H50O25
Molecular Weight: 918.80
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)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/C39H50O25/c1-10-21(44)26(49)30(53)36(57-10)56-9-19-24(47)29(52)35(64-37-31(54)27(50)22(45)11(2)58-37)39(62-19)63-34-25(48)20-16(43)6-13(59-38-32(55)28(51)23(46)18(8-40)61-38)7-17(20)60-33(34)12-3-4-14(41)15(42)5-12/h3-7,10-11,18-19,21-24,26-32,35-47,49-55H,8-9H2,1-2H3/t10-,11-,18+,19+,21-,22-,23+,24-,26+,27+,28-,29-,30+,31+,32+,35+,36+,37-,38+,39-/m0/s1
Standard InChI Key: XGAPXPDRYJCAOH-XWFFAPOZSA-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: 918.80 | Molecular Weight (Monoisotopic): 918.2641 | AlogP: -5.36 | #Rotatable Bonds: 11 |
| Polar Surface Area: 407.50 | Molecular Species: NEUTRAL | HBA: 25 | HBD: 15 |
| #RO5 Violations: 3 | HBA (Lipinski): 25 | HBD (Lipinski): 15 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 7.08 | CX Basic pKa: | CX LogP: -3.86 | CX LogD: -4.36 |
| Aromatic Rings: 3 | Heavy Atoms: 64 | QED Weighted: 0.08 | Np Likeness Score: 1.72 |
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):