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ID: ALA469717
Max Phase: Preclinical
Molecular Formula: C15H22
Molecular Weight: 202.34
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): Ar-Curcumene
Synonyms from Alternative Forms(1):
Canonical SMILES: CC(C)=CCC[C@@H](C)c1ccc(C)cc1
Standard InChI: InChI=1S/C15H22/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8-11,14H,5,7H2,1-4H3/t14-/m1/s1
Standard InChI Key: VMYXUZSZMNBRCN-CQSZACIVSA-N
Associated Targets(Human)
HeLa 62764 Activities
HL-60 67320 Activities
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Associated Targets(non-human)
rhinovirus A1B 360 Activities
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Saccharomyces cerevisiae 19171 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 |
|---|
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: 202.34 | Molecular Weight (Monoisotopic): 202.1722 | AlogP: 4.84 | #Rotatable Bonds: 4 |
| Polar Surface Area: 0.00 | Molecular Species: | HBA: 0 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 0 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.39 | CX LogD: 5.39 |
| Aromatic Rings: 1 | Heavy Atoms: 15 | QED Weighted: 0.61 | Np Likeness Score: 0.87 |
References
| 1. Denyer CV, Jackson P, Loakes DM, Ellis MR, Young DA.. (1994) Isolation of antirhinoviral sesquiterpenes from ginger (Zingiber officinale)., 57 (5): [PMID:8064299] [10.1021/np50107a017] |
| 2. Kimura K, Sakamoto Y, Fujisawa N, Uesugi S, Aburai N, Kawada M, Ohba S, Yamori T, Tsuchiya E, Koshino H.. (2012) Cleavage mechanism and anti-tumor activity of 3,6-epidioxy-1,10-bisaboladiene isolated from edible wild plants., 20 (12): [PMID:22575162] [10.1016/j.bmc.2012.04.025] |
Source
Source(1):