ID: ALA447617
Chembl Id: CHEMBL447617
PubChem CID: 11296628
Max Phase: Preclinical
Molecular Formula: C27H22O18
Molecular Weight: 634.46
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(O[C@H]1O[C@H](COC(=O)c2cc(O)c(O)c3oc(=O)c4cc(O)c(O)c(O)c4c23)[C@@H](O)[C@H](O)[C@H]1O)c1cc(O)c(O)c(O)c1
Standard InChI: InChI=1S/C27H22O18/c28-9-1-6(2-10(29)16(9)32)24(39)45-27-22(38)21(37)19(35)13(43-27)5-42-25(40)8-4-12(31)18(34)23-15(8)14-7(26(41)44-23)3-11(30)17(33)20(14)36/h1-4,13,19,21-22,27-38H,5H2/t13-,19-,21+,22-,27-/m1/s1
Standard InChI Key: WXECVBMGZXQIIU-KFJNVFKXSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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: 634.46 | Molecular Weight (Monoisotopic): 634.0806 | AlogP: -0.59 | #Rotatable Bonds: 5 |
| Polar Surface Area: 314.57 | Molecular Species: NEUTRAL | HBA: 18 | HBD: 11 |
| #RO5 Violations: 3 | HBA (Lipinski): 18 | HBD (Lipinski): 11 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 6.84 | CX Basic pKa: ┄ | CX LogP: 1.23 | CX LogD: 0.37 |
| Aromatic Rings: 4 | Heavy Atoms: 45 | QED Weighted: 0.06 | Np Likeness Score: 1.55 |
| 1. Subeki S, Matsuura H, Takahashi K, Yamasaki M, Yamato O, Maede Y, Katakura K, Kobayashi S, Trimurningsih T, Chairul C, Yoshihara T.. (2005) Anti-babesial and anti-plasmodial compounds from Phyllanthus niruri., 68 (4): [PMID:15844943] [10.1021/np0497245] |
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