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ID: ALA3586292
Max Phase: Preclinical
Molecular Formula: C22H30O6
Molecular Weight: 390.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)/C=C1\C(=O)C=C[C@]2(C)[C@@H]1CC[C@]13C[C@](O)(CO)[C@@](O)(CC[C@H]12)C3
Standard InChI: InChI=1S/C22H30O6/c1-3-28-18(25)10-14-15-4-8-20-11-21(26,22(27,12-20)13-23)9-6-17(20)19(15,2)7-5-16(14)24/h5,7,10,15,17,23,26-27H,3-4,6,8-9,11-13H2,1-2H3/b14-10-/t15-,17+,19-,20+,21-,22+/m1/s1
Standard InChI Key: USIWAMBUPSEYIB-XJLRFKRQSA-N
Associated Targets(non-human)
MAP kinase p38 226 Activities
Inhibitor of nuclear factor kappa-B kinase subunit alpha 16 Activities
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Transcription factor p65 175 Activities
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RAW264.7 28094 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: 390.48 | Molecular Weight (Monoisotopic): 390.2042 | AlogP: 1.68 | #Rotatable Bonds: 3 |
| Polar Surface Area: 104.06 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.82 | CX Basic pKa: | CX LogP: 1.37 | CX LogD: 1.37 |
| Aromatic Rings: 0 | Heavy Atoms: 28 | QED Weighted: 0.50 | Np Likeness Score: 2.47 |
References
| 1. Shen CP, Luo JG, Yang MH, Kong LY.. (2015) Cafestol-Type Diterpenoids from the Twigs of Tricalysia fruticosa with Potential Anti-inflammatory Activity., 78 (6): [PMID:26052978] [10.1021/acs.jnatprod.5b00165] |
Source
Source(1):