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Bis-heimiomycin D
ID: ALA5274706
Chembl Id: CHEMBL5274706
Max Phase: Preclinical
Molecular Formula: C36H40O8
Molecular Weight: 600.71
Associated Items:
Names and Identifiers
Canonical SMILES: CC(C)[C@H]1CC[C@H](C)c2c(O)c(O)c3c(c21)C1=C(OC3)C(=O)C2=C(OCc3c(O)c(O)c4c(c32)[C@@H](C(C)C)CC[C@@H]4C)C1=O
Standard InChI: InChI=1S/C36H40O8/c1-13(2)17-9-7-15(5)21-23(17)25-19(29(37)31(21)39)11-43-35-27(25)33(41)36-28(34(35)42)26-20(12-44-36)30(38)32(40)22-16(6)8-10-18(14(3)4)24(22)26/h13-18,37-40H,7-12H2,1-6H3/t15-,16-,17+,18+/m0/s1
Standard InChI Key: IVGSJVRBGPAMHY-WNRNVDISSA-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: 600.71 | Molecular Weight (Monoisotopic): 600.2723 | AlogP: 7.12 | #Rotatable Bonds: 2 |
| Polar Surface Area: 133.52 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 4 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 8.34 | CX Basic pKa: | CX LogP: 7.35 | CX LogD: 7.30 |
| Aromatic Rings: 2 | Heavy Atoms: 44 | QED Weighted: 0.21 | Np Likeness Score: 0.91 |
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):