| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5206648
Max Phase: Preclinical
Molecular Formula: C30H50O
Molecular Weight: 426.73
Associated Items:
Representations
Canonical SMILES: CC(C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@]1(C)[C@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)CC[C@@]21C
Standard InChI: InChI=1S/C30H50O/c1-19(2)20-9-12-23-27(20,5)15-17-30(8)24-13-10-21-22(11-14-25(31)26(21,3)4)28(24,6)16-18-29(23,30)7/h10,19-20,22-25,31H,9,11-18H2,1-8H3/t20-,22-,23-,24+,25+,27-,28+,29+,30-/m1/s1
Standard InChI Key: XVXPXUMUGATHPD-JMJRLLIOSA-N
Associated Targets(Human)
THP-1 11052 Activities
Associated Targets(non-human)
Human alphaherpesvirus 2 4932 Activities
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Tick-borne encephalitis virus 132 Activities
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rhinovirus A2 409 Activities
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Molecule Features
| Natural Product: Yes | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 426.73 | Molecular Weight (Monoisotopic): 426.3862 | AlogP: 8.02 | #Rotatable Bonds: 1 |
| Polar Surface Area: 20.23 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 1 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 7.39 | CX LogD: 7.39 |
| Aromatic Rings: 0 | Heavy Atoms: 31 | QED Weighted: 0.42 | Np Likeness Score: 3.04 |
References
| 1. Kalenga TM, Mollel JT, Said J, Orthaber A, Ward JS, Atilaw Y, Umereweneza D, Ndoile MM, Munissi JJE, Rissanen K, Trybala E, Bergström T, Nyandoro SS, Erdelyi M.. (2022) Modified ent-Abietane Diterpenoids from the Leaves of Suregada zanzibariensis., 85 (9.0): [PMID:36075014] [10.1021/acs.jnatprod.2c00147] |
Source
Source(1):