| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA511809
Max Phase: Preclinical
Molecular Formula: C20H28O3
Molecular Weight: 316.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=C[C@]1(C)C=C2C(=O)C[C@@H]3[C@](C)(CCC[C@@]3(C)C(=O)O)[C@H]2CC1
Standard InChI: InChI=1S/C20H28O3/c1-5-18(2)10-7-14-13(12-18)15(21)11-16-19(14,3)8-6-9-20(16,4)17(22)23/h5,12,14,16H,1,6-11H2,2-4H3,(H,22,23)/t14-,16+,18-,19+,20+/m0/s1
Standard InChI Key: TWQIAJPCUCIDQX-WOTMYXIFSA-N
Associated Targets(Human)
KB 17409 Activities
Associated Targets(non-human)
Ornithine decarboxylase 263 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: 316.44 | Molecular Weight (Monoisotopic): 316.2038 | AlogP: 4.39 | #Rotatable Bonds: 2 |
| Polar Surface Area: 54.37 | Molecular Species: ACID | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.58 | CX Basic pKa: | CX LogP: 4.40 | CX LogD: 1.66 |
| Aromatic Rings: 0 | Heavy Atoms: 23 | QED Weighted: 0.77 | Np Likeness Score: 3.22 |
References
| 1. Chang LC, Song LL, Park EJ, Luyengi L, Lee KJ, Farnsworth NR, Pezzuto JM, Kinghorn AD.. (2000) Bioactive constituents of Thuja occidentalis., 63 (9): [PMID:11000026] [10.1021/np0001575] |
Source
Source(1):