Basic information
- CAS
27098-03-9- Standard SMILES
CC(=O)C1COC(O)C1C- InChIKey
CLYSZQBIUYRLNX-UHFFFAOYSA-N- Molecular formula
- C7H12O3
- Average molar mass
- 144.17 g/mol
- Monoisotopic mass
- 144.07864424
Overview
Botryodiplodin is a member of oxolanes.
Names & identifiers
- Preferred name
- Botryodiplodin
- IUPAC
- 1-(5-hydroxy-4-methyloxolan-3-yl)ethanone
- English name
- botryodiplodin
- Molecular formula
- C7H12O3
- Molecular weight
- 144.17
Names & synonyms
BotryodiplodinCytostipinAntibiotic PSX 11-(5-hydroxy-4-methyloxolan-3-yl)ethanone1-(5-hydroxy-4-methyloxolan-3-yl)ethan-1-onebotriodiplodin5G35Q22R8MNSC-114342NSC-157390DTXSID50949859PSX-1RefChem:121093
Show more names
4-Acetyltetrahydro-3-methylfuran-2-ol4-Acetyl-2-hydroxy-3-methyltetrahydrofuran1-(2-Hydroxy-3-methyltetrahydrofuran-4-yl)ethanoneEthanone, 1-[(3S,4R)-tetrahydro-5-hydroxy-4-methyl-3-furanyl]-
DTXCID50176657327098-03-92-Hydroxy-3-methyl-4-acetyltetrahydrofuranBotrydiplodinBotryodipolodin113531-94-5Ethanone, 1-(tetrahydro-5-hydroxy-4-methyl-3-furanyl)-BOTYRODIPLODIN
Database identifiers
- CAS
27098-03-9- PubChem CID
- 33701
- ChEMBL
CHEMBL2007203- ChEBI
CHEBI:168857- Nikkaji
- J16.997H
Properties
Computed structural properties
- XLogP
- -0.2
- Topological polar surface area
- 46.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 144
Experimental & physicochemical properties
Melting Point50 - 52 °C
Physical DescriptionSolid
Physicochemical properties
- Melting point
- 51 °C · 51°C
- Boiling point
- 202.77 °C · 202.77°C (rough estimate)
- Density
- 1.0789 · 1.0789 (rough estimate)
- refractive index
- 1.485 · 1.4850 (estimate)
- pka
- 12.79 · 12.79±0.60(Predicted)
- LogP
- 0.571 · 0.571 (est)
- FDA UNII
- 5 G35Q22R8M · 5G35Q22R8M
Chemistry & industry
Pharmacology
Cellular LocationsCytoplasm
Applications
UsesBotryodiplodin is a mycotoxin isolated from Penicillium roqueforti. Botryodiplodin inhibits the growth of some Gram-positive and Gram-negative bacteria and can also induce DNA-protein cross-links in mammalian cells, inhibiting the synthesis of DNA, RNA, and protein[1][2].
Upstream & downstream products
Upstream raw materials
Suppliers2 total
上海陶术生物科技股份有限公司+1-781-999-5354; +1-00000000000 · [email protected]
TargetMol中国（陶术生物）15002134094 · [email protected]
Additional notes
DefinitionChEBI: Botryodiplodin is a member of oxolanes.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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