Vineomycin A1
Basic information
- CAS
78164-00-8- Standard SMILES
C[C@@H]1O[C@@H](O[C@H]2CC[C@H](O[C@H]3[C@H](O)C[C@H](c4ccc5c(c4O)C(=O)C4=C(C5=O)[C@@]5(O)C(=O)C[C@](C)(O[C@H]6CC[C@H](O[C@H]7C=CC(=O)[C@H](C)O7)[C@H](C)O6)C[C@@]5(O)C=C4)O[C@@H]3C)O[C@H]2C)C=CC1=O- InChIKey
YHSTYYHRDFATAQ-XURVNGJNSA-N- Molecular formula
- C49H58O18
- Average molar mass
- 935 g/mol
- Monoisotopic mass
- 934.362315
Overview
Vineomycin A1 is an angucycline.
Names & identifiers
- Preferred name
- Vineomycin A1
- IUPAC
- (3R,4aR,12bS)-4a,8,12b-trihydroxy-9-[(2R,4R,5S,6R)-4-hydroxy-6-methyl-5-[(2S,5S,6S)-6-methyl-5-[[(2R,6S)-6-methyl-5-oxo-2H-pyran-2-yl]oxy]oxan-2-yl]oxyoxan-2-yl]-3-methyl-3-[(2S,5S,6S)-6-methyl-5-[[(2R,6S)-6-methyl-5-oxo-2H-pyran-2-yl]oxy]oxan-2-yl]oxy-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
- English name
- VINEOMYCINE A1
- Molecular formula
- C49H58O18
- Molecular weight
- 934.97
Names & synonyms
vineomycin a178164-00-8(3R,4aR,12bS)-4a,8,12b-trihydroxy-9-[(2R,4R,5S,6R)-4-hydroxy-6-methyl-5-[(2S,5S,6S)-6-methyl-5-[[(2R,6S)-6-methyl-5-oxo-2H-pyran-2-yl]oxy]oxan-2-yl]oxyoxan-2-yl]-3-methyl-3-[(2S,5S,6S)-6-methyl-5-[[(2R,6S)-6-methyl-5-oxo-2H-pyran-2-yl]oxy]oxan-2-yl]oxy-2,4-dihydrobenzo[a]anthracene-1,7,12-trioneOS-4742A1(3R,4aR,12bS)-4a,8,12b-trihydroxy-9-((2R,4R,5S,6R)-4-hydroxy-6-methyl-5-((2S,5S,6S)-6-methyl-5-(((2R,6S)-6-methyl-5-oxo-2H-pyran-2-yl)oxy)oxan-2-yl)oxyoxan-2-yl)-3-methyl-3-((2S,5S,6S)-6-methyl-5-(((2R,6S)-6-methyl-5-oxo-2H-pyran-2-yl)oxy)oxan-2-yl)oxy-2,4-dihydrobenzo(a)anthracene-1,7,12-trioneRefChem:1942784a,8,12b-trihydroxy-9-(4-hydroxy-6-methyl-5-(6-methyl-5-((6-methyl-5-oxo-2H-pyran-2-yl)oxy)oxan-2-yl)oxyoxan-2-yl)-3-methyl-3-(6-methyl-5-((6-methyl-5-oxo-2H-pyran-2-yl)oxy)oxan-2-yl)oxy-2,4-dihydrobenzo(a)anthracene-1,7,12-trioneBenz(a)anthracene-1,7,12(2H)-trione, 9-(2,6-dideoxy-4-O-(5-((5,6-dihydro-6-methyl-5-oxo-2H-pyran-2-yl)oxy)tetrahydro-6-methyl-2H-pyran-2-yl)-beta-arabino-hexopyranosyl)-3-((5-((5,6-dihydro-6-methyl-5-oxo-2H-pyran-2-yl)oxy)tetrahydro-6-methyl-2H-pyran-2-yl)oxy)-3,4,4a,12b-tetrahydro-4a,8,12b-trihydroxy-3-methyl-
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 249 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 18
- Rotatable bonds
- 9
- Heavy atoms
- 67
- Formal charge
- 0
- Complexity
- 2,120
Physicochemical properties
- Density
- 1.45 · 1.45±0.1 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- form
- solid
- pka
- 6 · 6.00±0.70(Predicted)
- color
- Yellow
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 271 · P271-P280
- WGK Germany
- 3 · 3
- RTECS
- 9522000 · CB9522000
- HS Code
- 2941900000 · 2941900000
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- wgk
- 3
- rtecs
- CB9522000
- hs_code
- 2941900000
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P271-P280
Chemistry & industry
Applications
UsesVineomycin A1 (OS-4742 A1) is an antibiotic against Gram-positive bacteria, which is found in Streptomyces matensis subsp. vineus. Vineomycin A1 also shows antitumor activity in mice. Vineomycin A1 is promising for research of skin fibrosis[1].
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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