| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5200769
Max Phase: Preclinical
Molecular Formula: C29H38O4
Molecular Weight: 450.62
Associated Items:
Representations
Canonical SMILES: CC(=O)/C=C/C(=O)/C(C)=C/C=C/C(C)=C1/C(=O)C[C@H]2[C@@]3(C)CCC(=O)C(C)(C)[C@@H]3CC[C@]12C
Standard InChI: InChI=1S/C29H38O4/c1-18(21(31)12-11-20(3)30)9-8-10-19(2)26-22(32)17-24-28(6)16-14-25(33)27(4,5)23(28)13-15-29(24,26)7/h8-12,23-24H,13-17H2,1-7H3/b10-8+,12-11+,18-9+,26-19-/t23-,24-,28-,29-/m0/s1
Standard InChI Key: LZZDDKOYYZTLIC-OQSNCLITSA-N
Associated Targets(non-human)
Streptococcus pyogenes 16140 Activities
Staphylococcus aureus 210822 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: | 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: 450.62 | Molecular Weight (Monoisotopic): 450.2770 | AlogP: 5.92 | #Rotatable Bonds: 5 |
| Polar Surface Area: 68.28 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.97 | CX LogD: 5.97 |
| Aromatic Rings: 0 | Heavy Atoms: 33 | QED Weighted: 0.39 | Np Likeness Score: 2.99 |
References
| 1. Chen B, Qiu P, Xu B, Zhao Q, Gu YC, Fu L, Bi S, Lan L, Wang CY, Guo YW.. (2022) Cytotoxic and Antibacterial Isomalabaricane Terpenoids from the Sponge Rhabdastrella globostellata., 85 (7.0): [PMID:35767002] [10.1021/acs.jnatprod.2c00348] |
Source
Source(1):