| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA464281
Max Phase: Preclinical
Molecular Formula: C18H28O5
Molecular Weight: 324.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=C(C(=O)OC)[C@@H]1CC[C@@]2(C)CC[C@@H](OC(C)=O)[C@@](C)(O)[C@@H]2C1
Standard InChI: InChI=1S/C18H28O5/c1-11(16(20)22-5)13-6-8-17(3)9-7-15(23-12(2)19)18(4,21)14(17)10-13/h13-15,21H,1,6-10H2,2-5H3/t13-,14-,15-,17+,18+/m1/s1
Standard InChI Key: CHDDYPARQRCBSM-WGMGUUHVSA-N
Associated Targets(Human)
Col2 437 Activities
HL-60 67320 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 324.42 | Molecular Weight (Monoisotopic): 324.1937 | AlogP: 2.61 | #Rotatable Bonds: 3 |
| Polar Surface Area: 72.83 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.79 | CX Basic pKa: | CX LogP: 2.55 | CX LogD: 2.55 |
| Aromatic Rings: 0 | Heavy Atoms: 23 | QED Weighted: 0.64 | Np Likeness Score: 2.73 |
References
| 1. Gu JQ, Gills JJ, Park EJ, Mata-Greenwood E, Hawthorne ME, Axelrod F, Chavez PI, Fong HH, Mehta RG, Pezzuto JM, Kinghorn AD.. (2002) Sesquiterpenoids from Tithonia diversifolia with potential cancer chemopreventive activity., 65 (4): [PMID:11975495] [10.1021/np010545m] |
Source
Source(1):