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ID: ALA4585074
Max Phase: Preclinical
Molecular Formula: C20H30O3
Molecular Weight: 318.46
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C/C=C1/C(=O)OC[C@H]1O
Standard InChI: InChI=1S/C20H30O3/c1-13-6-9-17-19(2,3)10-5-11-20(17,4)15(13)8-7-14-16(21)12-23-18(14)22/h7,15-17,21H,1,5-6,8-12H2,2-4H3/b14-7+/t15-,16+,17-,20+/m0/s1
Standard InChI Key: WCYYIFXENZTEHA-IEVCPYEKSA-N
Associated Targets(non-human)
RAW264.7 (28094 Activities)
Rela Transcription factor p65 (175 Activities)
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Mapk1 Mitogen-activated protein kinase 1 and 3 (ERK2 and ERK1) (70 Activities)
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Mapk14 MAP kinase p38 (226 Activities)
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Akt1 RAC-alpha serine/threonine-protein kinase (147 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 318.46 | Molecular Weight (Monoisotopic): 318.2195 | AlogP: 4.02 | #Rotatable Bonds: 2 |
| Polar Surface Area: 46.53 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.52 | CX Basic pKa: | CX LogP: 4.17 | CX LogD: 4.17 |
| Aromatic Rings: 0 | Heavy Atoms: 23 | QED Weighted: 0.48 | Np Likeness Score: 3.50 |
References
| 1. Tran QTN, Wong WSF, Chai CLL.. (2019) The identification of naturally occurring labdane diterpenoid calcaratarin D as a potential anti-inflammatory agent., 174 [PMID:31022551] [10.1016/j.ejmech.2019.04.023] |
Source
Source(1):