| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA572121
Max Phase: Preclinical
Molecular Formula: C15H24O
Molecular Weight: 220.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1=C[C@@H]2[C@@H](C(C)C)CC=C(C)[C@@H]2C[C@H]1O
Standard InChI: InChI=1S/C15H24O/c1-9(2)12-6-5-10(3)13-8-15(16)11(4)7-14(12)13/h5,7,9,12-16H,6,8H2,1-4H3/t12-,13+,14-,15-/m1/s1
Standard InChI Key: XYCKDFDUKUYASB-LXTVHRRPSA-N
Associated Targets(non-human)
Priestia megaterium 1154 Activities
Escherichia coli 133304 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Mycotypha microspora 91 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Aspergillus ruber 23 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Microbotryum violaceum 192 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 220.36 | Molecular Weight (Monoisotopic): 220.1827 | AlogP: 3.55 | #Rotatable Bonds: 1 |
| Polar Surface Area: 20.23 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 1 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.22 | CX LogD: 3.22 |
| Aromatic Rings: 0 | Heavy Atoms: 16 | QED Weighted: 0.67 | Np Likeness Score: 3.04 |
References
| 1. Affeld S, Kehraus S, Wägele H, König GM.. (2009) Dietary derived sesquiterpenes from Phyllodesmium lizardensis., 72 (2): [PMID:19173621] [10.1021/np800583e] |
Source
Source(1):