Isopimpinellin - analytical standard, ≥98% , CAS No.482-27-9

CAS: 482-27-9 Cat. No.: I117988 Formula: C₁₃H₁₀O₅ Molecular Weight: 246.22 EC Number: 639-076-0

GRADE & PURITY Analytical standard, ≥98%

Synonyms

8-METHOXYBERGAPTEN | NCGC00095569-01 | NCI60_003765 | 5,8-Dimethoxy-6,7-furanocoumarin | Dimethylpsoralen | KBio2_003672 | SMR000440593 | 4,9-Dimethoxy-7H-furo(3,2-G) (1)benzopyran-7-one | Oprea1_593894 | SpecPlus_000154 | DTXCID40119948 | HSDB 8477 | KBi

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

8-METHOXYBERGAPTEN | NCGC00095569-01 | NCI60_003765 | 5,8-Dimethoxy-6,7-furanocoumarin | Dimethylpsoralen | KBio2_003672 | SMR000440593 | 4,9-Dimethoxy-7H-furo(3,2-G) (1)benzopyran-7-one | Oprea1_593894 | SpecPlus_000154 | DTXCID40119948 | HSDB 8477 | KBi

Specifications & Purity

analytical standard, ≥98%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Analytical standard

Purity

≥98%

Names and Identifiers

Pubchem Sid

528771805

Canonical Smiles

COC1=C2C=COC2=C(C3=C1C=CC(=O)O3)OC

IUPAC Name

4,9-dimethoxyfuro[3,2-g]chromen-7-one

InChIKey

DFMAXQKDIGCMTL-UHFFFAOYSA-N

INCHI

1S/C13H10O5/c1-15-10-7-3-4-9(14)18-12(7)13(16-2)11-8(10)5-6-17-11/h3-6H,1-2H3

Isomeric SMILES

COC1=C2C=COC2=C(C3=C1C=CC(=O)O3)OC

Molecular Weight

246.22

Reaxy-Rn

262337

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=262337&ln=

Associated Targets(Human)

CYP1A2 Tchem Cytochrome P450 1A2 (2 Activities)

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CYP1A1 Tchem Cytochrome P450 1A1 (2 Activities)

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CYP1B1 Tchem Cytochrome P450 1B1 (1148 Activities)

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POLB Tchem DNA polymerase beta (23632 Activities)

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CYP1A1 Tchem Cytochrome P450 1A1 (1169 Activities)

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CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)

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BACE1 Tchem Beta-secretase 1 (15641 Activities)

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CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)

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CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)

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CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)

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CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

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A498 (42825 Activities)

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ACHN (49357 Activities)

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CAKI-1 (44928 Activities)

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CCRF-CEM (65223 Activities)

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COLO 205 (50209 Activities)

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DU-145 (51482 Activities)

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HL-60 (67320 Activities)

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HT-29 (80576 Activities)

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K562 (73714 Activities)

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KM12 (47707 Activities)

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M14 (47487 Activities)

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MCF7 (126967 Activities)

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MOLT-4 (49676 Activities)

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OVCAR-3 (48710 Activities)

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OVCAR-4 (44535 Activities)

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OVCAR-5 (45555 Activities)

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OVCAR-8 (47708 Activities)

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PC-3 (62116 Activities)

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Raji (5516 Activities)

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RPMI-8226 (44974 Activities)

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RXF 393 (41971 Activities)

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SF-295 (48000 Activities)

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SK-MEL-28 (48833 Activities)

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SK-MEL-5 (47095 Activities)

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SN12C (47755 Activities)

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SNB-19 (46794 Activities)

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TK-10 (45540 Activities)

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U-251 (51189 Activities)

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UACC-257 (46019 Activities)

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UACC-62 (47335 Activities)

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UO-31 (46270 Activities)

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786-0 (47912 Activities)

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A549 (127892 Activities)

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NCI/ADR-RES (33767 Activities)

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T47D (39041 Activities)

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EKVX (44102 Activities)

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NCI-H322M (45589 Activities)

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HCC 2998 (41480 Activities)

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HCT-116 (91556 Activities)

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HOP-92 (41141 Activities)

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Hs-578T (29457 Activities)

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Associated Targets(non-human)

Globisporangium ultimum (223 Activities)

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Staphylococcus aureus (210822 Activities)

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Escherichia coli (133304 Activities)

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Bacillus subtilis (32866 Activities)

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Rhizomucor miehei (120 Activities)

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Plasmodium falciparum (966862 Activities)

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Candida albicans (78123 Activities)

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Rattus norvegicus (775804 Activities)

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GCN5 Histone acetyltransferase GCN5 (89 Activities)

Discover Target: GCN5

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norA Quinolone resistance protein norA (2171 Activities)

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Rhizoctonia solani (2251 Activities)

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Nfe2l2 Nuclear factor erythroid 2-related factor 2 (214 Activities)

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PA Polymerase acidic protein (806 Activities)

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SARS-CoV-2 (38078 Activities)

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Mechanisms of Action

Chemical and Physical Properties

• Melt Point(°C): 150 °C
• Molecular Weight: 246.210 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 246.053 Da
• Monoisotopic Mass: 246.053 Da
• Topological Polar Surface Area: 57.900 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 366.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1