| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA518402
Max Phase: Preclinical
Molecular Formula: C21H28O7
Molecular Weight: 392.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=C1C(=O)O[C@H]2[C@H]1[C@H](OC(=O)C(C)C)C[C@@]1(C)[C@H](O)C[C@H](OC(C)=O)C(=C)[C@H]21
Standard InChI: InChI=1S/C21H28O7/c1-9(2)19(24)27-14-8-21(6)15(23)7-13(26-12(5)22)10(3)17(21)18-16(14)11(4)20(25)28-18/h9,13-18,23H,3-4,7-8H2,1-2,5-6H3/t13-,14+,15+,16+,17+,18-,21-/m0/s1
Standard InChI Key: ZUUNDLVXTQYYJK-FBGIEJIUSA-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: 392.45 | Molecular Weight (Monoisotopic): 392.1835 | AlogP: 1.93 | #Rotatable Bonds: 3 |
| Polar Surface Area: 99.13 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 1.68 | CX LogD: 1.68 |
| Aromatic Rings: 0 | Heavy Atoms: 28 | QED Weighted: 0.34 | Np Likeness Score: 3.26 |
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):