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ID: ALA1765413
Max Phase: Preclinical
Molecular Formula: C10H10O4
Molecular Weight: 194.19
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): (-)-Gynuraone
Synonyms from Alternative Forms(1):
Canonical SMILES: C[C@H]1Oc2cccc(O)c2C(=O)[C@@H]1O
Standard InChI: InChI=1S/C10H10O4/c1-5-9(12)10(13)8-6(11)3-2-4-7(8)14-5/h2-5,9,11-12H,1H3/t5-,9-/m1/s1
Standard InChI Key: COBAEYCUCRUGRP-MLUIRONXSA-N
Associated Targets(non-human)
Microbotryum violaceum 192 Activities
Legionella pneumophila 143 Activities
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Escherichia coli 133304 Activities
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Priestia megaterium 1154 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: 194.19 | Molecular Weight (Monoisotopic): 194.0579 | AlogP: 0.72 | #Rotatable Bonds: 0 |
| Polar Surface Area: 66.76 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.66 | CX Basic pKa: | CX LogP: 1.36 | CX LogD: 1.34 |
| Aromatic Rings: 1 | Heavy Atoms: 14 | QED Weighted: 0.64 | Np Likeness Score: 2.06 |
References
| 1. Siddiqui IN, Zahoor A, Hussain H, Ahmed I, Ahmad VU, Padula D, Draeger S, Schulz B, Meier K, Steinert M, Kurtán T, Flörke U, Pescitelli G, Krohn K.. (2011) Diversonol and blennolide derivatives from the endophytic fungus Microdiplodia sp.: absolute configuration of diversonol., 74 (3): [PMID:21244021] [10.1021/np100730b] |
Source
Source(1):