| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
HERBARUMIN III
ID: ALA448932
Max Phase: Preclinical
Molecular Formula: C12H20O3
Molecular Weight: 212.29
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): herbarumin III
Synonyms from Alternative Forms(1):
Canonical SMILES: CCC[C@@H]1C[C@@H](O)/C=C/CCCC(=O)O1
Standard InChI: InChI=1S/C12H20O3/c1-2-6-11-9-10(13)7-4-3-5-8-12(14)15-11/h4,7,10-11,13H,2-3,5-6,8-9H2,1H3/b7-4+/t10-,11+/m0/s1
Standard InChI Key: IWZXZFNLDPFUKQ-NAJRYUOPSA-N
Associated Targets(non-human)
Amaranthus hypochondriacus 68 Activities
Calmodulin 71 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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 |
|---|
Properties
| Molecular Weight: 212.29 | Molecular Weight (Monoisotopic): 212.1412 | AlogP: 2.19 | #Rotatable Bonds: 2 |
| Polar Surface Area: 46.53 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.09 | CX LogD: 2.09 |
| Aromatic Rings: 0 | Heavy Atoms: 15 | QED Weighted: 0.56 | Np Likeness Score: 2.51 |
References
| 1. Rivero-Cruz JF, Macías M, Cerda-García-Rojas CM, Mata R.. (2003) A new phytotoxic nonenolide from Phoma herbarum., 66 (4): [PMID:12713403] [10.1021/np020501t] |
Source
Source(1):