| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2409057
Max Phase: Preclinical
Molecular Formula: C16H16O5
Molecular Weight: 288.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc2c(cc1O)CC[C@@H](c1ccc(O)c(O)c1)O2
Standard InChI: InChI=1S/C16H16O5/c1-20-16-8-15-10(7-13(16)19)3-5-14(21-15)9-2-4-11(17)12(18)6-9/h2,4,6-8,14,17-19H,3,5H2,1H3/t14-/m0/s1
Standard InChI Key: INHFJIACOJCKGT-AWEZNQCLSA-N
Associated Targets(Human)
NCI-H187 598 Activities
MCF7 126967 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
KB 17409 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Associated Targets(non-human)
Mycobacterium tuberculosis 203094 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Plasmodium falciparum 966862 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: 288.30 | Molecular Weight (Monoisotopic): 288.0998 | AlogP: 2.88 | #Rotatable Bonds: 2 |
| Polar Surface Area: 79.15 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.19 | CX Basic pKa: | CX LogP: 3.02 | CX LogD: 3.01 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.74 | Np Likeness Score: 1.40 |
References
| 1. Moosophon P, Kanokmedhakul S, Kanokmedhakul K, Buayairaksa M, Noichan J, Poopasit K.. (2013) Antiplasmodial and cytotoxic flavans and diarylpropanes from the stems of Combretum griffithii., 76 (7): [PMID:23795891] [10.1021/np400266h] |
Source
Source(1):