| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3930353
Max Phase: Preclinical
Molecular Formula: C18H24O2
Molecular Weight: 272.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc2c(cc1O)C=C1CC[C@H](O)C(C)(C)[C@@H]1CC2
Standard InChI: InChI=1S/C18H24O2/c1-11-8-12-4-6-15-13(9-14(12)10-16(11)19)5-7-17(20)18(15,2)3/h8-10,15,17,19-20H,4-7H2,1-3H3/t15-,17+/m1/s1
Standard InChI Key: LLUGDEYQSVTJSI-WBVHZDCISA-N
Associated Targets(non-human)
Nitric oxide synthase, inducible 3573 Activities
Mus musculus 284745 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: 272.39 | Molecular Weight (Monoisotopic): 272.1776 | AlogP: 3.83 | #Rotatable Bonds: 0 |
| Polar Surface Area: 40.46 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.08 | CX Basic pKa: | CX LogP: 4.11 | CX LogD: 4.11 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.75 | Np Likeness Score: 2.57 |
References
| 1. Xu J, Peng M, Sun X, Liu X, Tong L, Su G, Ohizumi Y, Lee D, Guo Y.. (2016) Bioactive diterpenoids from Trigonostemon chinensis: Structures, NO inhibitory activities, and interactions with iNOS., 26 (19): [PMID:27570243] [10.1016/j.bmcl.2016.08.026] |
Source
Source(1):