| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2392315
Max Phase: Preclinical
Molecular Formula: C34H41NO10
Molecular Weight: 623.70
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)O[C@H]1CC(=O)OC(C)(C)[C@@H]2C[C@@H](O)[C@]3(C)[C@H]([C@@H](O)[C@H](OC(=O)c4cccnc4)[C@@]4(C)[C@H](c5ccoc5)C[C@H]5O[C@@]534)[C@@]12C
Standard InChI: InChI=1S/C34H41NO10/c1-17(36)42-23-14-25(38)45-30(2,3)21-13-22(37)33(6)27(31(21,23)4)26(39)28(43-29(40)18-8-7-10-35-15-18)32(5)20(19-9-11-41-16-19)12-24-34(32,33)44-24/h7-11,15-16,20-24,26-28,37,39H,12-14H2,1-6H3/t20-,21-,22+,23-,24+,26+,27+,28-,31+,32+,33+,34+/m0/s1
Standard InChI Key: RKYOTSHNIPANRY-XKSQZBOVSA-N
Associated Targets(non-human)
Sitobion avenae 11 Activities
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: 623.70 | Molecular Weight (Monoisotopic): 623.2730 | AlogP: 3.57 | #Rotatable Bonds: 4 |
| Polar Surface Area: 157.92 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 11 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 13.78 | CX Basic pKa: 3.24 | CX LogP: 2.10 | CX LogD: 2.10 |
| Aromatic Rings: 2 | Heavy Atoms: 45 | QED Weighted: 0.29 | Np Likeness Score: 2.77 |
References
| 1. Zhang Y, Wang JS, Wei DD, Gu YC, Wang XB, Kong LY.. (2013) Bioactive terpenoids from the fruits of Aphanamixis grandifolia., 76 (6): [PMID:23772699] [10.1021/np400126q] |
Source
Source(1):