ID: ALA4090909
Cas Number: 129235-39-8
PubChem CID: 5281690
Max Phase: Preclinical
Molecular Formula: C32H38O20
Molecular Weight: 742.64
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]3OC[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/C32H38O20/c1-9-19(38)23(42)26(45)30(48-9)47-8-17-21(40)24(43)29(52-31-25(44)20(39)15(37)7-46-31)32(50-17)51-28-22(41)18-14(36)5-11(33)6-16(18)49-27(28)10-2-3-12(34)13(35)4-10/h2-6,9,15,17,19-21,23-26,29-40,42-45H,7-8H2,1H3/t9-,15+,17+,19-,20-,21+,23+,24-,25+,26+,29+,30+,31-,32-/m0/s1
Standard InChI Key: RLTNQOUWXZXZCS-VMMUDTPISA-N
Molfile:
RDKit 2D
53 58 0 0 0 0 0 0 0 0999 V2000
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16.1436 -12.5657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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13.7976 -9.3993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4905 -8.9626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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9.7490 -15.2616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7311 -13.2801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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2 9 1 1
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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: 742.64 | Molecular Weight (Monoisotopic): 742.1956 | AlogP: -3.22 | #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: -2.01 | CX LogD: -3.16 |
| Aromatic Rings: 3 | Heavy Atoms: 52 | QED Weighted: 0.10 | Np Likeness Score: 2.13 |
| 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] |
Source(1):