| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5180773
Max Phase: Preclinical
Molecular Formula: C27H36O7
Molecular Weight: 472.58
Associated Items:
Representations
Canonical SMILES: COC(=O)[C@@]1(C(=O)C(C)=O)C(C)=C(C)C=C2[C@]3(C=O)CC[C@H](OC(C)=O)C(C)(C)[C@H]3CC[C@@]21C
Standard InChI: InChI=1S/C27H36O7/c1-15-13-20-25(7,27(16(15)2,23(32)33-8)22(31)17(3)29)11-9-19-24(5,6)21(34-18(4)30)10-12-26(19,20)14-28/h13-14,19,21H,9-12H2,1-8H3/t19-,21+,25+,26+,27+/m1/s1
Standard InChI Key: NTILUGQMUZBHBH-GZDNXMLJSA-N
Associated Targets(non-human)
Human immunodeficiency virus type 1 integrase 9041 Activities
Molecule Features
| Natural Product: Yes | 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: 472.58 | Molecular Weight (Monoisotopic): 472.2461 | AlogP: 3.93 | #Rotatable Bonds: 5 |
| Polar Surface Area: 103.81 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.55 | CX LogD: 3.55 |
| Aromatic Rings: 0 | Heavy Atoms: 34 | QED Weighted: 0.26 | Np Likeness Score: 1.96 |
References
| 1. Li K, Chen S, Pang X, Cai J, Zhang X, Liu Y, Zhu Y, Zhou X.. (2022) Natural products from mangrove sediments-derived microbes: Structural diversity, bioactivities, biosynthesis, and total synthesis., 230 [PMID:35063731] [10.1016/j.ejmech.2022.114117] |
Source
Source(1):