| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4457414
Max Phase: Preclinical
Molecular Formula: C20H26O6
Molecular Weight: 362.42
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C/C=C(/C)C(=O)O[C@H]1C[C@@](C)(O)[C@@H]2CC(=O)C(C)=C2[C@H]2OC(=O)[C@@H](C)[C@H]12
Standard InChI: InChI=1S/C20H26O6/c1-6-9(2)18(22)25-14-8-20(5,24)12-7-13(21)10(3)15(12)17-16(14)11(4)19(23)26-17/h6,11-12,14,16-17,24H,7-8H2,1-5H3/b9-6-/t11-,12+,14-,16+,17+,20+/m0/s1
Standard InChI Key: JPMBKMRFHHKKBU-LAZUAQPYSA-N
Associated Targets(Human)
HONE1 cell line 118 Activities
SUNE1 143 Activities
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CNE-2 385 Activities
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CNE 323 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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HT-29 80576 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 362.42 | Molecular Weight (Monoisotopic): 362.1729 | AlogP: 2.10 | #Rotatable Bonds: 2 |
| Polar Surface Area: 89.90 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.07 | CX LogD: 2.07 |
| Aromatic Rings: 0 | Heavy Atoms: 26 | QED Weighted: 0.60 | Np Likeness Score: 3.08 |
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):