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ID: ALA481637
Max Phase: Preclinical
Molecular Formula: C15H18O3
Molecular Weight: 246.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc2c3c1C(=O)OC[C@@]3(C)[C@H](O)C2(C)C
Standard InChI: InChI=1S/C15H18O3/c1-8-5-6-9-11-10(8)12(16)18-7-15(11,4)13(17)14(9,2)3/h5-6,13,17H,7H2,1-4H3/t13-,15-/m1/s1
Standard InChI Key: LRWPUTIRAUMRFY-UKRRQHHQSA-N
Associated Targets(Human)
L02 4864 Activities
Beta-secretase 1 15641 Activities
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Associated Targets(non-human)
[Chlorella] fusca 158 Activities
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Priestia megaterium 1154 Activities
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Microbotryum violaceum 192 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: 246.31 | Molecular Weight (Monoisotopic): 246.1256 | AlogP: 2.08 | #Rotatable Bonds: 0 |
| Polar Surface Area: 46.53 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.98 | CX Basic pKa: | CX LogP: 2.63 | CX LogD: 2.63 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.71 | Np Likeness Score: 2.16 |
References
| 1. Krohn K, Dai J, Flörke U, Aust HJ, Dräger S, Schulz B.. (2005) Botryane metabolites from the fungus Geniculosporium sp. isolated from the marine red alga Polysiphonia., 68 (3): [PMID:15787444] [10.1021/np0498206] |
| 2. Xie S, Wu Y, Qiao Y, Guo Y, Wang J, Hu Z, Zhang Q, Li X, Huang J, Zhou Q, Luo Z, Liu J, Zhu H, Xue Y, Zhang Y.. (2018) Protoilludane, Illudalane, and Botryane Sesquiterpenoids from the Endophytic Fungus Phomopsis sp. TJ507A., 81 (6): [PMID:29771527] [10.1021/acs.jnatprod.7b00889] |
Source
Source(1):