| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA446647
Max Phase: Preclinical
Molecular Formula: C20H30O
Molecular Weight: 286.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1(C)CCC[C@]2(C)[C@H]3CCc4cocc4[C@]3(C)CC[C@@H]12
Standard InChI: InChI=1S/C20H30O/c1-18(2)9-5-10-20(4)16(18)8-11-19(3)15-13-21-12-14(15)6-7-17(19)20/h12-13,16-17H,5-11H2,1-4H3/t16-,17-,19-,20-/m0/s1
Standard InChI Key: YMOPWLIPDPZTLZ-ZULIPRJHSA-N
Associated Targets(non-human)
Mlnr Thyrotropin-releasing hormone receptor 2 (58 Activities)
Vero (26788 Activities)
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Human alphaherpesvirus 2 (4932 Activities)
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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: 286.46 | Molecular Weight (Monoisotopic): 286.2297 | AlogP: 5.73 | #Rotatable Bonds: 0 |
| Polar Surface Area: 13.14 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 1 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.75 | CX LogD: 5.75 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.59 | Np Likeness Score: 3.08 |
References
| 1. Carroll AR, Lamb J, Moni R, Hooper JN, Quinn RJ.. (2008) Spongian diterpenes with thyrotropin releasing hormone receptor 2 binding affinity from Spongia sp., 71 (5): [PMID:18407692] [10.1021/np070658r] |
| 2. Betancur-Galvis L, Zuluaga C, Arnó M, González MA, Zaragozá RJ.. (2002) Cytotoxic effect (on tumor cells) and in vitro antiviral activity against herpes simplex virus of synthetic spongiane diterpenes., 65 (2): [PMID:11858754] [10.1021/np010206t] |
Source
Source(1):