Pentosalen


PubChem CID 10212
Molecular Formula C16H14O4
Structure Compound Image
Synonyms
IMPERATORIN
482-44-0
Ammidin
Marmelosin
Pentosalen
8-Isoamylenoxypsoralen
8-Isopentenyloxypsoralene
Marmelide
NSC 402949
9-(3-methylbut-2-enoxy)furo[3,2-g]chromen-7-one
CCRIS 4346
7H-Furo[3,2-g][1]benzopyran-7-one, 9-[(3-methyl-2-butenyl)oxy]-
HSDB 3497
9-(3-Methylbut-2-enyloxy)furo(3,2-g)chromen-7-one
EINECS 207-581-1
NSC-402949
CHEBI:5885
DTXSID8048737
UNII-K713N25C78
AI3-61725
9-[(3-methyl-2-buten-1-yl)oxy]-7H-furo[3,2-g]chromen-7-one
K713N25C78
9-((3-Methyl-2-butenyl)oxy)-7H-furo(3,2-g)(1)benzopyran-7-one
CHEMBL453805
DTXCID5028663
9-((3-methylbut-2-en-1-yl)oxy)-7H-furo[3,2-g]chromen-7-one
9-[(3-methylbut-2-en-1-yl)oxy]-7H-furo[3,2-g]chromen-7-one
7H-Furo(3,2-g)(1)benzopyran-7-one, 9-((3-methyl-2-butenyl)oxy)-
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
9-[(3-METHYL-2-BUTEN-1-YL)OXY]-7H-FURO[3,2-G][1]BENZOPYRAN-7-ONE
MFCD00016881
9-(3-Methylbut-2-enyloxy)furo[3,2-g]chromen-7-one
9-(3-Methylbut-2-enyloxy)-7H-furo(3,2-g)chromen-7-one
NCGC00095209-01
MARMELOSIN (USP-RS)
MARMELOSIN [USP-RS]
9-(3-methylbut-2-enyloxy)-7H-furo[3,2-g]chromen-7-one
9-[(3-methyl-2-butenyl)oxy]-7H-furo[3,2-g]-1-benzopyran-7-one
CAS-482-44-0
Pentosalen [BAN]
9-((3-methyl-2-butenyl)oxy)-7H-furo(3,2-g)-1-benzopyran-7-one
9-((3-methylbut-2-en-1-yl)oxy)-7H-furo(3,2-g)chromen-7-one
7H-Furo[3,2-g][1]benzopyran-7-one, 9-((3-methyl-2-butenyl)oxy)-
Pentasalen, BAN
Imperatorin,(S)
8-Prenyloxypsoralen
Spectrum_000755
SpecPlus_000755
IMPERATORIN [MI]
Spectrum2_000376
Spectrum3_000145
Spectrum4_001422
Spectrum5_000244
PENTOSALEN [HSDB]
[3,2-g]chromen-7-one
PENTOSALEN [WHO-DD]
Oprea1_407817
SCHEMBL50437
BSPBio_001850
KBioGR_001864
KBioSS_001235
SPECTRUM102076
MLS000574838
DivK1c_006851
SPBio_000531
Marmelosin, analytical standard
MEGxp0_000089
ACon1_001117
KBio1_001795
KBio2_001235
KBio2_003803
KBio2_006371
KBio3_001050
HMS1922N22
HMS2218G08
HMS3261C08
HMS3354E04
HMS3885G06
BCP28280
HY-N0285
8-(3-Methyl-2-butenyloxy)psoralen
Tox21_113179
Tox21_500413
BDBM50308719
CCG-38649
NSC402949
s3809
9-(3-methylbut-2-enyloxy)-7H-furo
AKOS000277029
Tox21_113179_1
AC-8046
CS-5800
Imperatorin, >=98% (HPLC), powder
LP00413
SDCCGMLS-0066373.P001
SDCCGSBI-0052715.P002
NCGC00095209-02
NCGC00095209-03
NCGC00095209-04
NCGC00095209-05
NCGC00095209-06
NCGC00095209-12
NCGC00169661-01
NCGC00169661-02
NCGC00261098-01
AS-71539
SMR000156241
DB-050234
WLN: T C566 DO LVOTJ BO2UY1&1
I0904
NS00031781
7H-Furo[3, 9-[(3-methyl-2-butenyl)oxy]-
C09269
A827504
SR-01000721772
Q-100532
Q1649534
SR-01000721772-2
9-(3-Methyl-2-butenyloxy)-7-oxofuro[3,2-g]chromene
9-(3-Methyl-but-2-enyloxy)-furo[3,2-g]chromen-7-one
Imperatorin, European Pharmacopoeia (EP) Reference Standard
9-[(3-Methyl-2-butenyl)oxy]-7H-furo[3,2-g]chromen-7-one #
9-[(3-methylbut-2-en-1-yl)oxy]-2H-furo[3,2-g]chromen-2-one
9-[(3-Methylbut-2-enyl)oxy]-7H-furo[3,2-g][1]benzopyran-7-one
(9-[(3-methyl-2-buten-1-yl)oxy]-7H-furo[3,2-g][1]benzopyran-7-one)
6-Hydroxy-7-(3-Methyl-2-Butenyloxy)-5-Benzofuranacrylic Acid Gamma-Lactone
6-Hydroxy-7-(3-methyl-2butenyloxy)-5-benzofuranacrylic acid delta-lactone
7H-Furo[3,2-g][1]benzopyran-7-one, 9-[(3-methyl-2-buten-1-yl)oxy]-
9-[(3-Methyl-2-butenyl)oxy]-7H-furo[3,2-g][1]benzopyran-7-one, 9CI
5-Benzofuranacrylic acid, 6-hydroxy-7-((3-methyl-2-butenyl)oxy)-, .delta.-lactone
6-HYDROXY-7-(3-METHYL-2-BUTENYLOXY)-5-BENZOFURANACRYLIC ACID .GAMMA.-LACTONE
8-Isoamylenoxypsoralen, 8-Isopentenyloxypsoralene, Ammidin, Marmelosin, Penosalen
InChI=1/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,7H2,1-2H

Computed Descriptors


IUPAC Name 9-(3-methylbut-2-enoxy)furo[3,2-g]chromen-7-one
SMILES CC(=CCOC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2)C
Canonical SMILES CC(=CCOC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2)C
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,7H2,1-2H3
InChIKey OLOOJGVNMBJLLR-UHFFFAOYSA-N

Computed Properties

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Molecular Weight 270.28 g/mol
XLogP3 3.4
Hydrogen Bond Donor Count 0
Hydrogen Bond Acceptor Count 4
Rotatable Bond Count 3
Exact Mass 270.089
Monoisotopic Mass 270.089
Topological Polar Surface Area 48.7
Heavy Atom Count 20
Formal Charge 0
Complexity 436
Isotope Atom Count 0
Defined Atom Stereocenter Count 0
Undefined Atom Stereocenter Count 0
Defined Bond Stereocenter Count 0
Undefined Bond Stereocenter Count 0
Covalently-Bonded Unit Count 1

Annotation

  • D011838 - Radiation-Sensitizing Agents
  • D017319 - Photosensitizing Agents
  • D011564 - Furocoumarins
  • 10 pairs of Verified P450 and Pentosalen


    Insect Gene Symbol Validation Reference
    Amyelois transitella CYP6AB11 X
    Depressaria pastinacella CYP6AB3 X
    Papilio glaucus CYP6B4V1 X
    Spodoptera exigua CYP9A10 X
    Spodoptera exigua CYP9A107 X
    Spodoptera exigua CYP9A11 X
    Spodoptera exigua CYP9A186 X
    Spodoptera exigua CYP9A30 X
    Spodoptera exigua CYP9A40 C,X
    Spodoptera exigua CYP9A98 C,X