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ID: ALA5191742
Max Phase: Preclinical
Molecular Formula: C18H22O3
Molecular Weight: 286.37
Associated Items:
Representations
Canonical SMILES: Cc1ccc2c(c1/C=C/C=C/C(=O)O)[C@H](C)C[C@H](C)[C@@H]2O
Standard InChI: InChI=1S/C18H22O3/c1-11-8-9-15-17(12(2)10-13(3)18(15)21)14(11)6-4-5-7-16(19)20/h4-9,12-13,18,21H,10H2,1-3H3,(H,19,20)/b6-4+,7-5+/t12-,13+,18+/m1/s1
Standard InChI Key: LPDVNGOVYMGORG-FWSXBYDLSA-N
Associated Targets(non-human)
Aeromonas hydrophila 292 Activities
Escherichia coli 133304 Activities
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Edwardsiella tarda 165 Activities
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Micrococcus luteus 7463 Activities
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Pseudomonas aeruginosa 123386 Activities
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Vibrio anguillarum 183 Activities
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Vibrio alginolyticus 165 Activities
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Vibrio parahaemolyticus 473 Activities
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Alternaria solani 773 Activities
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Colletotrichum gloeosporioides 560 Activities
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Fusarium graminearum 1554 Activities
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Fusarium oxysporum 3998 Activities
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Gaeumannomyces graminis 93 Activities
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Ceratobasidium cereale 139 Activities
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Valsa mali 129 Activities
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Molecule Features
| Natural Product: No | 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: 286.37 | Molecular Weight (Monoisotopic): 286.1569 | AlogP: 3.83 | #Rotatable Bonds: 3 |
| Polar Surface Area: 57.53 | Molecular Species: ACID | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.40 | CX Basic pKa: | CX LogP: 4.05 | CX LogD: 1.16 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.66 | Np Likeness Score: 1.72 |
References
| 1. Hu XY, Li XM, Wang BG, Meng LH.. (2022) Tanzawaic Acid Derivatives: Fungal Polyketides from the Deep-Sea Coral-Derived Endozoic Penicillium steckii AS-324., 85 (5.0): [PMID:35576457] [10.1021/acs.jnatprod.2c00211] |
Source
Source(1):