Basic information
- CAS
581-31-7- Standard SMILES
COc1cc2oc(=O)ccc2cc1CC=C(C)C- InChIKey
RSZDAYHEZSRVHS-UHFFFAOYSA-N- Molecular formula
- C15H16O3
- Average molar mass
- 244.28 g/mol
- Monoisotopic mass
- 244.10994437
Overview
Suberosin is a member of the class of coumarins in which the coumarin ring is substituted at positions 6 and 7 by a 3-methylbut-2-en-1-yl group and a methoxy group, respectively. A natural product found in Citropsis articulata. It has a role as an anticoagulant and a plant metabolite. It is a member of coumarins and an aromatic ether. It is functionally related to a 7-demethylsuberosin.
Names & identifiers
- Preferred name
- Suberosin
- IUPAC
- 7-methoxy-6-(3-methylbut-2-enyl)chromen-2-one
- English name
- SUBEROSIN
- Molecular formula
- C15H16O3
- Molecular weight
- 244.29
Names & synonyms
Suberosin581-31-77-methoxy-6-(3-methylbut-2-enyl)chromen-2-oneCHEBI:69041DTXSID20206820RefChem:186239DTXCID50129311Coumarin, 7-methoxy-6-(3-methyl-2-butenyl)-2H-1-Benzopyran-2-one, 7-methoxy-6-(3-methyl-2-butenyl)-7-Methoxy-6-(3-methylbut-2-en-1-yl)-2H-chromen-2-oneNSC318697-methoxy-6-prenylcoumarin
Show more names
Cork zanthoxylinSuberosin, 10 mM in DMSO6-Isopentenyl-7-methoxy-2H-1-benzopyran-2-one7-Methoxy-6-(3-methyl-2-butenyl)-2H-1-benzopyran-2-one2H-1-Benzopyran-2-one, 7-methoxy-6-(3-methyl-2-buten-1-yl)-Nuclear factor-κB,Inhibitor,Nuclear factor-kappaB,NF-κB,Suberosin,inhibit
CHEMBL1928409NSC 318692H-1-Benzopyran-2-one, 7-methoxy-6-(3-methyl-2-butenyl)- (9CI)MEGxp0_001424orb1220701orb1301483SCHEMBL6273982ACon1_000574
Database identifiers
- CAS
581-31-7
Properties
Computed structural properties
- XLogP
- 3.8
- Topological polar surface area
- 35.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 366
Physicochemical properties
- Melting point
- 87.5 °C · 87.5 °C(Solv: methanol (67-56-1))
- Boiling point
- 158 · 158-172 °C(Press: 0.05 Torr)
- Density
- 1.126 · 1.126±0.06 g/cm3(Predicted)
- storage temp.
- 4 °C, · 4°C, protect from light
- solubility
- Soluble in Chloroform,Dichloromethane,Ethyl Acetate,DMSO,Acetone,etc.
- form
- Cryst.
- color
- White to off-white
- LogP
- 3.87 · 3.870 (est)
Chemistry & industry
Applications
UsesSuberosin, isolated from Plumbago zeylanica, exhibits anti-inflammatory and anticoagulant activity. Suberosin suppresses PHA-induced PBMC proliferation and arrested cell cycle progression from the G1 transition to the S phase through the modulation of the transcription factors NF-AT and NF-κB[1][2].
Suppliers82 total
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成都普睿法药物研发有限公司82633860 18982077548 · [email protected]
Related reactions
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Compound notes
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