ID: ALA3609097
Max Phase: Preclinical
Molecular Formula: C29H32O17
Molecular Weight: 652.56
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(-c2oc3cc4c(c(O)c3c(=O)c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)OCO4)ccc1O
Standard InChI: InChI=1S/C29H32O17/c1-9-17(32)21(36)23(38)28(42-9)46-27-22(37)18(33)15(7-30)44-29(27)45-26-20(35)16-13(6-14-25(19(16)34)41-8-40-14)43-24(26)10-3-4-11(31)12(5-10)39-2/h3-6,9,15,17-18,21-23,27-34,36-38H,7-8H2,1-2H3/t9-,15+,17-,18+,21+,22-,23+,27+,28-,29-/m0/s1
Standard InChI Key: XPZSTTGGUQPRPH-QMSXDKOZSA-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: 652.56 | Molecular Weight (Monoisotopic): 652.1639 | AlogP: -1.36 | #Rotatable Bonds: 7 |
| Polar Surface Area: 256.66 | Molecular Species: NEUTRAL | HBA: 17 | HBD: 8 |
| #RO5 Violations: 3 | HBA (Lipinski): 17 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 7.55 | CX Basic pKa: | CX LogP: -0.80 | CX LogD: -1.03 |
| Aromatic Rings: 3 | Heavy Atoms: 46 | QED Weighted: 0.15 | Np Likeness Score: 2.18 |
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):