| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
MACROCIDIN B
ID: ALA2287504
Max Phase: Preclinical
Molecular Formula: C20H23NO6
Molecular Weight: 373.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@@H]1/C(O)=C2/C(=O)N[C@H](Cc3ccc(cc3)OC[C@H]3O[C@@H]3CCC1O)C2=O
Standard InChI: InChI=1S/C20H23NO6/c1-10-14(22)6-7-15-16(27-15)9-26-12-4-2-11(3-5-12)8-13-19(24)17(18(10)23)20(25)21-13/h2-5,10,13-16,22-23H,6-9H2,1H3,(H,21,25)/b18-17-/t10-,13+,14?,15+,16+/m0/s1
Standard InChI Key: VTJGYKOVEXOBKN-HSPYVXRJSA-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
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 373.41 | Molecular Weight (Monoisotopic): 373.1525 | AlogP: 1.05 | #Rotatable Bonds: 0 |
| Polar Surface Area: 108.39 | Molecular Species: ACID | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 5.46 | CX Basic pKa: | CX LogP: 0.98 | CX LogD: -0.96 |
| Aromatic Rings: 1 | Heavy Atoms: 27 | QED Weighted: 0.46 | Np Likeness Score: 2.29 |
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):