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ID: ALA463173
Max Phase: Preclinical
Molecular Formula: C18H26O6
Molecular Weight: 338.40
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): 7-Epi-Pinolidoxin
Synonyms from Alternative Forms(1):
Canonical SMILES: C/C=C/C=C/C(=O)O[C@H]1CC/C=C/[C@@H](O)[C@H](O)[C@@H](CCC)OC1=O
Standard InChI: InChI=1S/C18H26O6/c1-3-5-6-12-16(20)23-15-11-8-7-10-13(19)17(21)14(9-4-2)24-18(15)22/h3,5-7,10,12-15,17,19,21H,4,8-9,11H2,1-2H3/b5-3+,10-7+,12-6+/t13-,14-,15+,17+/m1/s1
Standard InChI Key: TXPRZPDVUZCNLB-UCKXOIGTSA-N
Associated Targets(non-human)
Pisum sativum 62 Activities
Fabaceae 3 Activities
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Artemia salina 1320 Activities
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Geotrichum candidum 421 Activities
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Molecule Features
| Natural Product: No | 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: 338.40 | Molecular Weight (Monoisotopic): 338.1729 | AlogP: 1.81 | #Rotatable Bonds: 5 |
| Polar Surface Area: 93.06 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.05 | CX Basic pKa: | CX LogP: 2.87 | CX LogD: 2.87 |
| Aromatic Rings: 0 | Heavy Atoms: 24 | QED Weighted: 0.34 | Np Likeness Score: 2.45 |
References
| 1. Evidente A, Capasso R, Abouzeid MA, Lanzetta R, Vurro M, Bottalico A. (1993) Three New Toxic Pinolidoxins from Ascochyta pinodes, 56 (11): [10.1021/np50101a011] |
Source
Source(1):