(+)-Byakangelicin
Basic information
- CAS
482-25-7- Standard SMILES
COc1c2ccoc2c(OC[C@@H](O)C(C)(C)O)c2oc(=O)ccc12- InChIKey
PKRPFNXROFUNDE-LLVKDONJSA-N- Molecular formula
- C17H18O7
- Average molar mass
- 334.3 g/mol
- Monoisotopic mass
- 334.10525291
Overview
Byakangelicin is a member of psoralens.
Names & identifiers
- Preferred name
- (+)-Byakangelicin
- IUPAC
- 9-[(2R)-2,3-dihydroxy-3-methylbutoxy]-4-methoxyfuro[3,2-g]chromen-7-one
- English name
- BYAKANGELICIN
- Molecular formula
- C17H18O7
- Molecular weight
- 334.32
Names & synonyms
Byakangelicin482-25-7BiacangelicinBjacangelicinBjakangelicinByankagelicine(+)-Byakangelicin7H-Furo(3,2-g)(1)benzopyran-7-one, 9-(2,3-dihydroxy-3-methylbutoxy)-4-methoxy-, (R)-LE80Z850I1DTXSID701974569-[(2R)-2,3-dihydroxy-3-methyl-butoxy]-4-methoxy-furo[3,2-g]chromen-7-one9-[(2R)-2,3-dihydroxy-3-methylbutoxy]-4-methoxyfuro[3,2-g]chromen-7-one
Show more names
MukurozidiolNSC4049NSC-4049NSC 4049BYAKANGELICIN(b)
9-((2R)-2,3-dihydroxy-3-methylbutoxy)-4-methoxyfuro(3,2-g)chromen-7-one9-((2R)-2,3-dihydroxy-3-methyl-butoxy)-4-methoxy-furo(3,2-g)chromen-7-oneRefChem:122437DTXCID80119947866-253-1ByacangelicinByak-angelicin7H-Furo[3,2-g][1]benzopyran-7-one,9-[(2R)-2,3-dihydroxy-3-methylbutoxy]-4-methoxy-
Database identifiers
- CAS
482-25-7- PubChem CID
- 10211
- DTXSID
DTXSID70197456- ChEMBL
CHEMBL508648- ChEBI
CHEBI:3250- UNII
- LE80Z850I1
- EC Number
- 683-113-3
- Nikkaji
- J14.808C
Properties
Computed structural properties
- XLogP
- 1.6
- Topological polar surface area
- 98.4 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 5
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 503
Physicochemical properties
- Melting point
- 123 · 123-124℃
- Boiling point
- 571.5 · 571.5±50.0 °C(Predicted)
- Density
- 1.373 · 1.373
- storage temp.
- -20 °C · Sealed in dry,Store in freezer, under -20°C
- solubility
- Chloroform (Slightly), Methanol (Slightly)
- form
- Solid
- pka
- 13.67 · 13.67±0.20(Predicted)
- color
- Off-White to Light Yellow
- FDA UNII
- 80 Z850I1 · LE80Z850I1
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P305+P351+P338
- Hazard Codes
- Xn
- Risk Statements
- 22 · 22-36/37/38
- Safety Statements
- 26 · 26
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]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- wgk
- 3
- risk_code
- 22-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- safety_code
- 26
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Applications
Uses(+)-Byakangelicin is an effective inhibitor of sex hormones and affects the catabolism of endogenous hormones. It directly affects the cytochrome P450 isoform (CY) P3A4 in human hepatocytes. Also, an inhibitor of aldose reductase and used in the treatment of diabetic cataract.
Additional notes
DefinitionChEBI: Byakangelicin is a member of psoralens.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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