| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4515424
Max Phase: Preclinical
Molecular Formula: C34H56O5
Molecular Weight: 544.82
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCCOC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)[C@@H](O)[C@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
Standard InChI: InChI=1S/C34H56O5/c1-9-10-19-39-28(38)31(5)16-15-30(4)17-18-32(6)21(22(30)20-31)11-12-24-33(32,7)14-13-23-29(2,3)26(36)25(35)27(37)34(23,24)8/h11,22-27,35-37H,9-10,12-20H2,1-8H3/t22-,23-,24-,25+,26-,27-,30+,31-,32+,33+,34-/m0/s1
Standard InChI Key: MTDGSCUVCHKFMR-JBANKJIESA-N
Associated Targets(non-human)
Streptomyces scabiei 197 Activities
Staphylococcus aureus 210822 Activities
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Bacillus subtilis 32866 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Escherichia coli 133304 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Pseudomonas aeruginosa 123386 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: 544.82 | Molecular Weight (Monoisotopic): 544.4128 | AlogP: 6.43 | #Rotatable Bonds: 4 |
| Polar Surface Area: 86.99 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.98 | CX Basic pKa: | CX LogP: 6.07 | CX LogD: 6.07 |
| Aromatic Rings: 0 | Heavy Atoms: 39 | QED Weighted: 0.22 | Np Likeness Score: 2.72 |
References
| 1. Huang LR, Hao XJ, Li QJ, Wang DP, Zhang JX, Luo H, Yang XS.. (2016) 18β-Glycyrrhetinic Acid Derivatives Possessing a Trihydroxylated A Ring Are Potent Gram-Positive Antibacterial Agents., 79 (4): [PMID:26928299] [10.1021/acs.jnatprod.5b00641] |
Source
Source(1):