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ID: ALA4229254
Max Phase: Preclinical
Molecular Formula: C20H32O2
Molecular Weight: 304.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C/C1=C/C(=O)C/C(C)=C/C[C@]2(C)CC[C@](O)(C(C)C)[C@H]2CC1
Standard InChI: InChI=1S/C20H32O2/c1-14(2)20(22)11-10-19(5)9-8-16(4)13-17(21)12-15(3)6-7-18(19)20/h8,12,14,18,22H,6-7,9-11,13H2,1-5H3/b15-12-,16-8+/t18-,19+,20-/m0/s1
Standard InChI Key: GLYFQRAETMHMGW-OQHYURDOSA-N
Associated Targets(Human)
Nuclear factor NF-kappa-B p65 subunit 627 Activities
THP-1 11052 Activities
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Transcription factor E3 5 Activities
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Associated Targets(non-human)
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: 304.47 | Molecular Weight (Monoisotopic): 304.2402 | AlogP: 4.83 | #Rotatable Bonds: 1 |
| Polar Surface Area: 37.30 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.55 | CX LogD: 4.55 |
| Aromatic Rings: 0 | Heavy Atoms: 22 | QED Weighted: 0.70 | Np Likeness Score: 3.04 |
References
| 1. Li S, Niu H, Qiao Y, Zhu R, Sun Y, Ren Z, Yuan H, Gao Y, Li Y, Chen W, Zhou J, Lou H.. (2018) Terpenoids isolated from Chinese liverworts Lepidozia reptans and their anti-inflammatory activity., 26 (9): [PMID:29655613] [10.1016/j.bmc.2018.03.040] |
Source
Source(1):