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Heimiomycin E
ID: ALA5278815
Chembl Id: CHEMBL5278815
Max Phase: Preclinical
Molecular Formula: C21H22O7
Molecular Weight: 386.40
Associated Items:
Names and Identifiers
Canonical SMILES: CC(C)[C@H]1CC[C@H](C)c2c(O)c(O)c(C=O)c(C3=C(O)C(=O)C=C(O)C3=O)c21
Standard InChI: InChI=1S/C21H22O7/c1-8(2)10-5-4-9(3)14-15(10)16(11(7-22)18(25)21(14)28)17-19(26)12(23)6-13(24)20(17)27/h6-10,23,25,27-28H,4-5H2,1-3H3/t9-,10+/m0/s1
Standard InChI Key: HIALYLKYBGDINF-VHSXEESVSA-N
Alternative Forms
Associated Targets(non-human)
Candida albicans (78123 Activities)
Mucor hiemalis (184 Activities)
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Rhodotorula glutinis (200 Activities)
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Schizosaccharomyces pombe (495 Activities)
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Wickerhamomyces anomalus (305 Activities)
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Escherichia coli (133304 Activities)
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Mycolicibacterium smegmatis (8003 Activities)
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Pseudomonas aeruginosa (123386 Activities)
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Chromobacterium violaceum (349 Activities)
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Acinetobacter baumannii (41033 Activities)
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Bacillus subtilis (32866 Activities)
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Staphylococcus aureus (210822 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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Calculated Properties
| Molecular Weight: 386.40 | Molecular Weight (Monoisotopic): 386.1366 | AlogP: 3.41 | #Rotatable Bonds: 3 |
| Polar Surface Area: 132.13 | Molecular Species: ACID | HBA: 7 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 5.00 | CX Basic pKa: | CX LogP: 4.17 | CX LogD: 1.74 |
| Aromatic Rings: 1 | Heavy Atoms: 28 | QED Weighted: 0.36 | Np Likeness Score: 1.77 |
References
| 1. Pfütze S, Khamsim A, Surup F, Decock C, Matasyoh JC, Stadler M.. (2023) Calamene-Type Sesqui-, Mero-, and Bis-sesquiterpenoids from Cultures of Heimiomyces sp., a Basidiomycete Collected in Africa., 86 (2.0): [PMID:36779910] [10.1021/acs.jnatprod.2c01015] |
Source
Source(1):