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ID: ALA3979367
Max Phase: Preclinical
Molecular Formula: C22H36O3
Molecular Weight: 348.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)O[C@H]1CC/C(C)=C/CC/C(C)=C/C[C@]2(C(C)C)CC[C@@]1(C)O2
Standard InChI: InChI=1S/C22H36O3/c1-16(2)22-13-12-18(4)9-7-8-17(3)10-11-20(24-19(5)23)21(6,25-22)14-15-22/h8,12,16,20H,7,9-11,13-15H2,1-6H3/b17-8+,18-12+/t20-,21+,22+/m0/s1
Standard InChI Key: HVBACKJYWZTKCA-XSLBTUIJSA-N
Associated Targets(Human)
Signal transducer and activator of transcription 3 3313 Activities
Nuclear factor NF-kappa-B p65 subunit 627 Activities
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Associated Targets(non-human)
Heat sensitive channel TRPV3 59 Activities
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Transient receptor potential cation channel subfamily V member 3 8 Activities
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Molecule Features
| Natural Product: No | 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: 348.53 | Molecular Weight (Monoisotopic): 348.2664 | AlogP: 5.74 | #Rotatable Bonds: 2 |
| Polar Surface Area: 35.53 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.19 | CX LogD: 5.19 |
| Aromatic Rings: 0 | Heavy Atoms: 25 | QED Weighted: 0.47 | Np Likeness Score: 2.90 |
References
| 1. Pollastro F, Golin S, Chianese G, Putra MY, Schiano Moriello A, De Petrocellis L, García V, Munoz E, Taglialatela-Scafati O, Appendino G.. (2016) Neuroactive and Anti-inflammatory Frankincense Cembranes: A Structure-Activity Study., 79 (7): [PMID:27352042] [10.1021/acs.jnatprod.6b00141] |
Source
Source(1):