ID: ALA4103957
Cas Number: 55696-57-6
PubChem CID: 11498684
Product Number: Q664558, Order Now?
Max Phase: Preclinical
Molecular Formula: C33H40O20
Molecular Weight: 756.66
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)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/C33H40O20/c1-9-19(38)23(42)26(45)31(48-9)47-8-17-21(40)25(44)30(53-32-27(46)24(43)20(39)10(2)49-32)33(51-17)52-29-22(41)18-15(37)6-12(34)7-16(18)50-28(29)11-3-4-13(35)14(36)5-11/h3-7,9-10,17,19-21,23-27,30-40,42-46H,8H2,1-2H3/t9-,10-,17+,19-,20-,21+,23+,24+,25-,26+,27+,30+,31+,32-,33-/m0/s1
Standard InChI Key: HKNBJSRIYRDSLB-MAWNCODISA-N
Molfile:
RDKit 2D
54 59 0 0 0 0 0 0 0 0999 V2000
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M END| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 756.66 | Molecular Weight (Monoisotopic): 756.2113 | AlogP: -2.84 | #Rotatable Bonds: 8 |
| Polar Surface Area: 328.35 | Molecular Species: ACID | HBA: 20 | HBD: 12 |
| #RO5 Violations: 3 | HBA (Lipinski): 20 | HBD (Lipinski): 12 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 6.37 | CX Basic pKa: ┄ | CX LogP: -1.59 | CX LogD: -2.75 |
| Aromatic Rings: 3 | Heavy Atoms: 53 | QED Weighted: 0.10 | Np Likeness Score: 1.89 |
| 1. Zhou D, Wei H, Jiang Z, Li X, Jiao K, Jia X, Hou Y, Li N.. (2017) Natural potential neuroinflammatory inhibitors from Alhagi sparsifolia Shap., 27 (4): [PMID:28073678] [10.1016/j.bmcl.2016.12.075] |
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