| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
HERBARUMIN I
ID: ALA453686
Max Phase: Preclinical
Molecular Formula: C12H20O4
Molecular Weight: 228.29
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): herbarumin I
Synonyms from Alternative Forms(1):
Canonical SMILES: CCC[C@H]1OC(=O)CCC/C=C/[C@H](O)[C@@H]1O
Standard InChI: InChI=1S/C12H20O4/c1-2-6-10-12(15)9(13)7-4-3-5-8-11(14)16-10/h4,7,9-10,12-13,15H,2-3,5-6,8H2,1H3/b7-4+/t9-,10+,12-/m0/s1
Standard InChI Key: IZFXFVSOQMEZKB-MNFMDYEBSA-N
Associated Targets(non-human)
Calmodulin 71 Activities
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: 228.29 | Molecular Weight (Monoisotopic): 228.1362 | AlogP: 1.16 | #Rotatable Bonds: 2 |
| Polar Surface Area: 66.76 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.05 | CX Basic pKa: | CX LogP: 1.40 | CX LogD: 1.40 |
| Aromatic Rings: 0 | Heavy Atoms: 16 | QED Weighted: 0.55 | Np Likeness Score: 2.60 |
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):