| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4473967
Max Phase: Preclinical
Molecular Formula: C20H28O5
Molecular Weight: 348.44
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C/C=C(\C)C(=O)O[C@H]1C[C@@](C)(O)[C@@H]2CC=C(C)[C@@H]2[C@H]2OC(=O)[C@H](C)[C@@H]21
Standard InChI: InChI=1S/C20H28O5/c1-6-10(2)18(21)24-14-9-20(5,23)13-8-7-11(3)15(13)17-16(14)12(4)19(22)25-17/h6-7,12-17,23H,8-9H2,1-5H3/b10-6+/t12-,13-,14+,15+,16-,17-,20-/m1/s1
Standard InChI Key: HJWMHASXOQJPMK-SYCIMKCLSA-N
Associated Targets(Human)
HONE1 cell line 118 Activities
SUNE1 143 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
HT-29 80576 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
CNE-2 385 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
CNE 323 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: Unknown | 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: 348.44 | Molecular Weight (Monoisotopic): 348.1937 | AlogP: 2.78 | #Rotatable Bonds: 2 |
| 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: | CX Basic pKa: | CX LogP: 2.70 | CX LogD: 2.70 |
| Aromatic Rings: 0 | Heavy Atoms: 25 | QED Weighted: 0.47 | Np Likeness Score: 3.35 |
References
| 1. Luo P, Cheng Y, Yin Z, Li C, Xu J, Gu Q.. (2019) Monomeric and Dimeric Cytotoxic Guaianolide-Type Sesquiterpenoids from the Aerial Parts of Chrysanthemum indicum., 82 (2): [PMID:30726671] [10.1021/acs.jnatprod.8b00863] |
Source
Source(1):