| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4128791
Max Phase: Preclinical
Molecular Formula: C16H26O5
Molecular Weight: 298.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCC[C@H]1OC2=C(C(=O)O[C@@H]2C)[C@@H](O)[C@@]1(C)O
Standard InChI: InChI=1S/C16H26O5/c1-4-5-6-7-8-9-11-16(3,19)14(17)12-13(21-11)10(2)20-15(12)18/h10-11,14,17,19H,4-9H2,1-3H3/t10-,11-,14-,16+/m1/s1
Standard InChI Key: VVQFDQXQOOFTTF-JDOCFBBISA-N
Associated Targets(Human)
HeLa 62764 Activities
Associated Targets(non-human)
Cladosporium cladosporioides 101 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Cladosporium sphaerospermum 47 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 |
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Properties
| Molecular Weight: 298.38 | Molecular Weight (Monoisotopic): 298.1780 | AlogP: 2.06 | #Rotatable Bonds: 6 |
| Polar Surface Area: 75.99 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.55 | CX Basic pKa: | CX LogP: 2.21 | CX LogD: 2.21 |
| Aromatic Rings: 0 | Heavy Atoms: 21 | QED Weighted: 0.58 | Np Likeness Score: 2.15 |
References
| 1. Silva GH, Zeraik ML, de Oliveira CM, Teles HL, Trevisan HC, Pfenning LH, Nicolli CP, Young MCM, Mascarenhas YP, Abreu LM, Saraiva AC, Medeiros AI, Bolzani VDS, Araujo AR.. (2017) Lactone Derivatives Produced by a Phaeoacremonium sp., an Endophytic Fungus from Senna spectabilis., 80 (5): [PMID:28425292] [10.1021/acs.jnatprod.5b00828] |
Source
Source(1):