| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5176511
Max Phase: Preclinical
Molecular Formula: C27H38O7
Molecular Weight: 474.59
Associated Items:
Representations
Canonical SMILES: CC(=O)O[C@@]12[C@H](OC(=O)CC(C)C)[C@@H](C)[C@]3(O)[C@@H]4C=C(C)C(=O)[C@H]4[C@@H](O)C(C)=C[C@H]3[C@@H]1C2(C)C
Standard InChI: InChI=1S/C27H38O7/c1-12(2)9-19(29)33-24-15(5)26(32)17-10-13(3)21(30)20(17)22(31)14(4)11-18(26)23-25(7,8)27(23,24)34-16(6)28/h10-12,15,17-18,20,22-24,31-32H,9H2,1-8H3/t15-,17-,18+,20+,22+,23-,24-,26+,27-/m1/s1
Standard InChI Key: WVGNWDVXOUWMCG-VVBBDAGVSA-N
Associated Targets(non-human)
Human immunodeficiency virus 3636 Activities
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: 474.59 | Molecular Weight (Monoisotopic): 474.2618 | AlogP: 2.98 | #Rotatable Bonds: 4 |
| Polar Surface Area: 110.13 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.72 | CX Basic pKa: | CX LogP: 2.60 | CX LogD: 2.60 |
| Aromatic Rings: 0 | Heavy Atoms: 34 | QED Weighted: 0.48 | Np Likeness Score: 2.91 |
References
| 1. Tanaka N, Takahashi S, Yoshino Y, Nakatani M, Ahmed FA, Hossain GM, Chen CH, Lee KH, Kashiwada Y.. (2022) Tigliane-Type Diterpene Esters from the Fruits of Shirakiopsis indica and Their Anti-HIV Activity., 85 (11.0): [PMID:36378070] [10.1021/acs.jnatprod.2c00752] |
Source
Source(1):