| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3937737
Max Phase: Preclinical
Molecular Formula: C19H30O4
Molecular Weight: 322.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCC[C@@H](C)[C@@H]1[C@@H]2C=C[C@H]3[C@H](C)[C@@H](O)[C@@H](O)[C@@H]3[C@]1(C)OC2=O
Standard InChI: InChI=1S/C19H30O4/c1-5-6-7-10(2)14-13-9-8-12-11(3)16(20)17(21)15(12)19(14,4)23-18(13)22/h8-17,20-21H,5-7H2,1-4H3/t10-,11+,12+,13+,14-,15-,16-,17+,19-/m1/s1
Standard InChI Key: BTXBETBEKXAOJM-OFJPSDSPSA-N
Associated Targets(non-human)
Heterosigma akashiwo 4 Activities
Staphylococcus aureus 210822 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: Yes | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 322.45 | Molecular Weight (Monoisotopic): 322.2144 | AlogP: 2.53 | #Rotatable Bonds: 4 |
| Polar Surface Area: 66.76 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.59 | CX Basic pKa: | CX LogP: 2.54 | CX LogD: 2.54 |
| Aromatic Rings: 0 | Heavy Atoms: 23 | QED Weighted: 0.62 | Np Likeness Score: 1.89 |
References
| 1. Liang XR, Miao FP, Song YP, Liu XH, Ji NY.. (2016) Citrinovirin with a new norditerpene skeleton from the marine algicolous fungus Trichoderma citrinoviride., 26 (20): [PMID:27612543] [10.1016/j.bmcl.2016.08.093] |
Source
Source(1):