| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2289475
Max Phase: Preclinical
Molecular Formula: C17H21O7P
Molecular Weight: 368.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COP(=O)(OC)C(OC(=O)COc1cccc(C)c1C)c1ccco1
Standard InChI: InChI=1S/C17H21O7P/c1-12-7-5-8-14(13(12)2)23-11-16(18)24-17(15-9-6-10-22-15)25(19,20-3)21-4/h5-10,17H,11H2,1-4H3
Standard InChI Key: KIFHTSNXDPKHNA-UHFFFAOYSA-N
Associated Targets(non-human)
Eclipta prostrata 267 Activities
Amaranthus retroflexus 1838 Activities
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Abutilon theophrasti 831 Activities
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Brassica rapa subsp. oleifera 1696 Activities
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Molecule Features
| Natural Product: No | 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 |
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Properties
| Molecular Weight: 368.32 | Molecular Weight (Monoisotopic): 368.1025 | AlogP: 4.00 | #Rotatable Bonds: 8 |
| Polar Surface Area: 84.20 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.23 | CX LogD: 3.23 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.51 | Np Likeness Score: -0.94 |
References
| 1. He HW, Peng H, Wang T, Wang C, Yuan JL, Chen T, He J, Tan X.. (2013) α-(Substituted-phenoxyacetoxy)-α-heterocyclylmethylphosphonates: synthesis, herbicidal activity, inhibition on pyruvate dehydrogenase complex (PDHc), and application as postemergent herbicide against broadleaf weeds., 61 (10): [PMID:23398199] [10.1021/jf305153h] |
Source
Source(1):