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Ieodoglycolipid
ID: ALA5271389
Chembl Id: CHEMBL5271389
Max Phase: Preclinical
Molecular Formula: C31H58O13
Molecular Weight: 638.79
Associated Items:
Names and Identifiers
Canonical SMILES: CCCCCCCCCCCCCCC(=O)OCC(O)CO[C@@H]1O[C@H](CO[C@@H]2C[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O
Standard InChI: InChI=1S/C31H58O13/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-24(34)42-17-21(33)18-43-31-30(40)29(39)27(37)23(44-31)19-41-22-15-20(16-32)25(35)28(38)26(22)36/h20-23,25-33,35-40H,2-19H2,1H3/t20-,21?,22-,23-,25-,26+,27-,28+,29+,30-,31-/m1/s1
Standard InChI Key: GJCQLXVWENJHAE-XTCIEZIFSA-N
Alternative Forms
Associated Targets(non-human)
Aspergillus niger (16508 Activities)
Rhizoctonia solani (2251 Activities)
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Botrytis cinerea (4183 Activities)
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Colletotrichum acutatum (300 Activities)
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Candida albicans (78123 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 |
|---|
Calculated Properties
| Molecular Weight: 638.79 | Molecular Weight (Monoisotopic): 638.3877 | AlogP: 0.29 | #Rotatable Bonds: 22 |
| Polar Surface Area: 215.83 | Molecular Species: NEUTRAL | HBA: 13 | HBD: 8 |
| #RO5 Violations: 3 | HBA (Lipinski): 13 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 12.10 | CX Basic pKa: | CX LogP: 1.05 | CX LogD: 1.05 |
| Aromatic Rings: 0 | Heavy Atoms: 44 | QED Weighted: 0.06 | Np Likeness Score: 1.52 |
References
| 1. El-Hossary EM, Cheng C, Hamed MM, Hamed MM, El-Sayed Hamed AN, Ohlsen K, Hentschel U, Abdelmohsen UR.. (2017) Antifungal potential of marine natural products., 126 [PMID:27936443] [10.1016/j.ejmech.2016.11.022] |
Source
Source(1):