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Substance Name: Pentosalen [BAN]
RN: 482-44-0
UNII: K713N25C78
InChIKey: OLOOJGVNMBJLLR-UHFFFAOYSA-N
Note
- Tumor necrosis factor antagonist; furanocoumarin from West African medicinal plant Clausena anisata.
Molecular Formula
- C16-H14-O4
Molecular Weight
- 270.2826
- All
- Classifications
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- Names & Synonyms
- Registry Numbers
- Structure Descriptors
- Toxicity
- Physical Properties
Classification Code
- Mutation Data
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Names and Synonyms
Name of Substance
- Imperatorin
- Pentosalen [BAN]
Synonyms
- 5-Benzofuranacrylic acid, 6-hydroxy-7-((3-methyl-2-butenyl)oxy)-, delta-lactone
- 6-Hydroxy-7-(3-methyl-2-butenyloxy)-5-benzofuranacrylic acid omega-lactone
- 7H-Furo(3,2-g)(1)benzopyran-7-one, 9-((3-methyl-2-butenyl)oxy)-
- 8-Isoamylenoxypsoralen
- 8-Isopentenyloxypsoralene
- 9-((3-Methyl-2-butenyl)oxy)-7H-furo(3,2-g)(1)benzopyran-7-one
- 9-(3-Methylbut-2-enyloxy)furo(3,2-g)chromen-7-one
- AI3-61725
- Ammidin
- CCRIS 4346
- EINECS 207-581-1
- HSDB 3497
- Imperatorin
- Marmelosin
- NSC 402949
- Pentosalen
- UNII-K713N25C78
Systematic Names
- 7H-Furo(3,2-g)(1)benzopyran-7-one, 9-((3-methyl-2-butenyl)oxy)-
- 9-(3-Methylbut-2-enyloxy)-7H-furo(3,2-g)chromen-7-one
- Imperatorin
Registry Numbers
CAS Registry Number
- 482-44-0
FDA UNII
- K713N25C78
Other Registry Number
- 70102-00-0
System Generated Number
- 0000482440
Structure Descriptors
InChI
InChI=1S/C16H14O4/c1-10(2)5-7-19-16-14-12(6-8-18-14)9-11-3-4-13(17)20-15(11)16/h3-6,8-9H,7H2,1-2H3InChIKey
OLOOJGVNMBJLLR-UHFFFAOYSA-NSmiles
CC(=CCOc1c2OC(=O)Toxicity
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | 330mg/kg (330mg/kg) | Quarterly Journal of Pharmacy & Pharmacology. Vol. 21, Pg. 499, 1948. | |
| mouse | LDLo | parenteral | 600mg/kg (600mg/kg) | "Summary Tables of Biological Tests," National Research Council Chemical-Biological Coordination Center. Vol. 7, Pg. 689, 1955. |
Physical Properties
| Physical Property | Value | Units | Temp (deg C) | Source |
|---|---|---|---|---|
| Melting Point | 102 | deg C | EXP | |
| log P (octanol-water) | 1.640 | (none) | EST | |
| Atmospheric OH Rate Constant | 1.43E-10 | cm3/molecule-sec | 25 | EST |
Physical property data is provided to ChemIDplus by SRC, Inc.