| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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CEDRYL ACETATE
ID: ALA2333940
Max Phase: Preclinical
Molecular Formula: C17H28O2
Molecular Weight: 264.41
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): Cedryl Acetate
Synonyms from Alternative Forms(1):
Canonical SMILES: CC(=O)O[C@]1(C)CC[C@@]23C[C@H]1C(C)(C)[C@@H]2CC[C@H]3C
Standard InChI: InChI=1S/C17H28O2/c1-11-6-7-13-15(3,4)14-10-17(11,13)9-8-16(14,5)19-12(2)18/h11,13-14H,6-10H2,1-5H3/t11-,13+,14+,16-,17+/m1/s1
Standard InChI Key: HQKQRXZEXPXXIG-VJOHVRBBSA-N
Associated Targets(Human)
Solute carrier organic anion transporter family member 1B3 2517 Activities
Solute carrier organic anion transporter family member 1B1 2672 Activities
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Associated Targets(non-human)
Alpha-glucosidase MAL62 106 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 |
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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: 264.41 | Molecular Weight (Monoisotopic): 264.2089 | AlogP: 4.18 | #Rotatable Bonds: 1 |
| Polar Surface Area: 26.30 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.63 | CX LogD: 3.63 |
| Aromatic Rings: 0 | Heavy Atoms: 19 | QED Weighted: 0.66 | Np Likeness Score: 2.85 |
References
| 1. Sultan S, Choudhary MI, Khan SN, Fatima U, Atif M, Ali RA, Rahman AU, Fatmi MQ.. (2013) Fungal transformation of cedryl acetate and α-glucosidase inhibition assay, quantum mechanical calculations and molecular docking studies of its metabolites., 62 [PMID:23455027] [10.1016/j.ejmech.2013.01.036] |
| 2. De Bruyn T, van Westen GJ, Ijzerman AP, Stieger B, de Witte P, Augustijns PF, Annaert PP.. (2013) Structure-based identification of OATP1B1/3 inhibitors., 83 (6): [PMID:23571415] [10.1124/mol.112.084152] |
Source
Source(1):