| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
MACROCIDIN A
ID: ALA2287505
Max Phase: Preclinical
Molecular Formula: C20H23NO5
Molecular Weight: 357.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@H]1CCC[C@H]2O[C@@H]2COc2ccc(cc2)C[C@H]2NC(=O)/C(=C/1O)C2=O
Standard InChI: InChI=1S/C20H23NO5/c1-11-3-2-4-15-16(26-15)10-25-13-7-5-12(6-8-13)9-14-19(23)17(18(11)22)20(24)21-14/h5-8,11,14-16,22H,2-4,9-10H2,1H3,(H,21,24)/b18-17-/t11-,14+,15+,16+/m0/s1
Standard InChI Key: MMJLIEREEJXFMU-YECRGUBPSA-N
Associated Targets(non-human)
Avena fatua 609 Activities
Ipomoea hederacea 88 Activities
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Setaria faberi 210 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Helianthus annuus 57 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 357.41 | Molecular Weight (Monoisotopic): 357.1576 | AlogP: 2.07 | #Rotatable Bonds: 0 |
| Polar Surface Area: 88.16 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 5.97 | CX Basic pKa: | CX LogP: 2.32 | CX LogD: 0.88 |
| Aromatic Rings: 1 | Heavy Atoms: 26 | QED Weighted: 0.55 | Np Likeness Score: 1.93 |
References
| 1. Zhao H, Cui Z, Gu Y, Liu Y, Wang Q.. (2011) The phytotoxicity of natural tetramic acid derivatives., 67 (9): [PMID:21656897] [10.1002/ps.2210] |
Source
Source(1):