| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5179107
Max Phase: Preclinical
Molecular Formula: C35H56O4
Molecular Weight: 540.83
Associated Items:
Representations
Canonical SMILES: C=C(C)[C@H]1[C@H](OC(C)=O)C[C@H](C)[C@@]12CC=C(C)[C@@H](OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)C2
Standard InChI: InChI=1S/C35H56O4/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-33(37)39-32-26-35(24-23-28(32)4)29(5)25-31(38-30(6)36)34(35)27(2)3/h11-12,14-15,23,29,31-32,34H,2,7-10,13,16-22,24-26H2,1,3-6H3/b12-11-,15-14-/t29-,31+,32-,34-,35-/m0/s1
Standard InChI Key: VNFKNGLLVFNNAJ-CZLXEKCWSA-N
Associated Targets(non-human)
Ceratobasidium cornigerum 8 Activities
Edwardsiella tarda 165 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: 540.83 | Molecular Weight (Monoisotopic): 540.4179 | AlogP: 9.60 | #Rotatable Bonds: 17 |
| Polar Surface Area: 52.60 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 9.51 | CX LogD: 9.51 |
| Aromatic Rings: 0 | Heavy Atoms: 39 | QED Weighted: 0.10 | Np Likeness Score: 2.03 |
References
| 1. Gozari M, Alborz M, El-Seedi HR, Jassbi AR.. (2021) Chemistry, biosynthesis and biological activity of terpenoids and meroterpenoids in bacteria and fungi isolated from different marine habitats., 210 [PMID:33160760] [10.1016/j.ejmech.2020.112957] |
Source
Source(1):