ID: ALA3609098
Max Phase: Preclinical
Molecular Formula: C28H30O17
Molecular Weight: 638.53
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)oc4cc5c(c(O)c4c3=O)OCO5)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
Standard InChI: InChI=1S/C28H30O17/c1-8-16(31)20(35)22(37)27(42-8)39-6-14-17(32)21(36)23(38)28(44-14)45-26-19(34)15-12(5-13-25(18(15)33)41-7-40-13)43-24(26)9-2-3-10(29)11(30)4-9/h2-5,8,14,16-17,20-23,27-33,35-38H,6-7H2,1H3/t8-,14+,16-,17+,20+,21-,22+,23+,27+,28-/m0/s1
Standard InChI Key: JLVNQQVLSLMEHM-IHXONYQQSA-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: 638.53 | Molecular Weight (Monoisotopic): 638.1483 | AlogP: -1.66 | #Rotatable Bonds: 6 |
| Polar Surface Area: 267.66 | Molecular Species: NEUTRAL | HBA: 17 | HBD: 9 |
| #RO5 Violations: 3 | HBA (Lipinski): 17 | HBD (Lipinski): 9 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 7.52 | CX Basic pKa: | CX LogP: -0.94 | CX LogD: -1.19 |
| Aromatic Rings: 3 | Heavy Atoms: 45 | QED Weighted: 0.14 | Np Likeness Score: 2.05 |
References
| 1. Gođevac D, Stanković J, Novaković M, Anđelković B, Dajić-Stevanović Z, Petrović M, Stanković M.. (2015) Phenolic Compounds from Atriplex littoralis and Their Radiation-Mitigating Activity., 78 (9): [PMID:26290401] [10.1021/acs.jnatprod.5b00273] |
Source
Source(1):