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Isopimpinellin

PubChem CID: 68079

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Compound Synonyms Isopimpinellin, 482-27-9, 5,8-Dimethoxypsoralen, 5,8-Dimethoxypsoralene, 4,9-Dimethoxy-7H-furo[3,2-g]chromen-7-one, 4,9-dimethoxyfuro[3,2-g]chromen-7-one, 5,8-Dimethoxy-6,7-furanocoumarin, 4,9-Dimethoxy-furo[3,2-g]chromen-7-one, 7H-Furo[3,2-g][1]benzopyran-7-one, 4,9-dimethoxy-, CCRIS 4347, NSC 217988, NSC 401288, UNII-20GCF755G6, ISO-PIMPINELLIN, CHEBI:28853, 4,9-Dimethoxy-7H-furo(3,2-G) (1)benzopyran-7-one, 20GCF755G6, 8-METHOXYBERGAPTEN, NSC401288, 5-METHOXYXANTHOTOXIN, NSC-217988, NSC-401288, HSDB 8477, DTXSID30197457, 4,9-Dimethoxy-7H-furo[3,2-g][1]benzopyran-7-one, MFCD00017407, 7H-Furo(3,2-g)(1)benzopyran-7-one, 4,9-dimethoxy-, Isopimpinellin (4,9-Dimethoxypsoralen), Isopimpinellin - Angelica archangelica (angelica), 7H-Furo[3, 4,9-dimethoxy-, 4,9-dimethoxy-7H-furo(3,2-g)chromen-7-one, 4,9-Dimethoxy-7H-furo(3,2-g)(1)benzopyran-7-one, Dimethylpsoralen, Isopimpinellin?, Spectrum_000624, SpecPlus_000154, 5, 8-Dimethoxypsoralene, Spectrum2_000308, Spectrum3_001232, Spectrum4_001442, Spectrum5_000023, Isopimpinellin (Standard), Oprea1_132007, Oprea1_593894, BSPBio_002704, KBioGR_001923, KBioSS_001104, SPECTRUM300012, MLS000876836, DivK1c_006250, SCHEMBL498907, SPBio_000276, CHEMBL140796, MEGxp0_000706, ACon1_002361, DFMAXQKDIGCMTL-UHFFFAOYSA-, HY-N0769R, KBio1_001194, KBio2_001104, KBio2_003672, KBio2_006240, KBio3_002204, DTXCID40119948, DFMAXQKDIGCMTL-UHFFFAOYSA-N, 7H-Furo(3,2-g)(1)benzopyran-7-one, 4,9-dimethoxy- (8CI), GLXC-14378, HMS2270M12, Isopimpinellin, analytical standard, HY-N0769, BDBM50361386, CCG-38585, NSC217988, s9291, STK368476, AKOS000278000, FI15198, SDCCGMLS-0066520.P001, NCGC00095569-01, NCGC00095569-02, NCGC00095569-03, AC-34959, BS-16832, NCI60_003765, SMR000440593, 4,9-Dimethoxy-7-oxofuro[3,2-g]chromene, 1ST167825, 4,9-Dimethoxyfuro[3,2-g]benzopyran-7-one, DB-051533, CS-0009794, I0861, NS00094672, 5,9-dimethoxy-2H-furo[3,2-g]chromen-2-one, C02162, 4,9-Dimethoxy-7H-furo[3,2-g]chromen-7-one #, AG-667/03555034, SR-01000778471, Q6086206, SR-01000778471-2, BRD-K72253829-001-02-8, BRD-K72253829-001-03-6, BRD-K72253829-001-07-7, 4,9-Dimethoxy-7H-furo[3,2-g][1]benzopyran-7-one, 9CI, 5,8-Dimethoxypsoralen, 4,9-dimethoxyfuro[3,2-g]chromen-7-one, InChI=1/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
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 57.9
Hydrogen Bond Donor Count 0.0
Pfizer 3 75 Rule False
Scaffold Graph Level CC1CCC2CC3CCCC3CC2C1
Np Classifier Class Furocoumarins
Deep Smiles COccccc=O)oc6ccc%10cco5)))))OC
Heavy Atom Count 18.0
Classyfire Class Coumarins and derivatives
Description Present in the seeds of Pastinaca sativa (parsnip). Isopimpinellin is found in many foods, some of which are carrot, anise, celery stalks, and fennel.
Scaffold Graph Node Level OC1CCC2CC3CCOC3CC2O1
Classyfire Subclass Furanocoumarins
Isotope Atom Count 0.0
Molecular Complexity 366.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id B2RXH2, P15428, P08684, P06746, Q16236, Q92830, P56817, Q9NUW8, Q13148, Q9Y6L6, Q9NPD5, P27695, n.a., Q16678, P04798, P05177, P10635, P11712, P33261
Iupac Name 4,9-dimethoxyfuro[3,2-g]chromen-7-one
Prediction Hob 1.0
Class Coumarins and derivatives
Veber Rule True
Classyfire Superclass Phenylpropanoids and polyketides
Target Id NPT48, NPT151, NPT109, NPT59, NPT1604, NPT1603, NPT208
Xlogp 1.9
Superclass Phenylpropanoids and polyketides
Subclass Furanocoumarins
Gsk 4 400 Rule True
Molecular Formula C13H10O5
Scaffold Graph Node Bond Level O=c1ccc2cc3ccoc3cc2o1
Prediction Swissadme 0.0
Inchi Key DFMAXQKDIGCMTL-UHFFFAOYSA-N
Silicos It Class Moderately soluble
Fcsp3 0.1538461538461538
Logs -3.669
Rotatable Bond Count 2.0
State Solid
Logd 2.395
Synonyms 4,9-Dimethoxy-7-oxofuro[3,2-g]chromene, 4,9-dimethoxy-7H-furo(3,2-G) (1)benzopyran-7-one, 4,9-Dimethoxy-7H-furo[3,2-g][1]benzopyran-7-one, 4,9-Dimethoxy-7H-furo[3,2-g][1]benzopyran-7-one, 9CI, 4,9-Dimethoxy-7H-furo[3,2-g]chromen-7-one, 4,9-Dimethoxy-furo[3,2-g]chromen-7-one, 4,9-Dimethoxypsoralen, 5, 8-Dimethoxypsoralene, 5,8-Dimethoxy-6,7-furanocoumarin, 5,8-Dimethoxypsoralen, 5,8-Dimethoxypsoralene, 7H-Furo(3,2-g)(1)benzopyran-7-one, 4,9-dimethoxy- (8CI), 7H-Furo[3,2-g][1]benzopyran-7-one, 4,9-dimethoxy-, Dimethylpsoralen, Isopimpinellin (4,9-Dimethoxypsoralen), 4,9-Dimethoxy-7H-furo(3,2-g) (1)benzopyran-7-one, 4,9-Dimethoxy-7H-furo[3,2-g][1]benzopyran-7-one, 9ci, 7H-furo(3,2-g)(1)Benzopyran-7-one, 4,9-dimethoxy- (8ci), Isopimpinellin (4,9-dimethoxypsoralen), isopimpinellin, isopimpinellin (5,8-dimethoxy psoralen)
Substituent Name 8-methoxypsoralen, 5-methoxypsoralen, 1-benzopyran, Benzopyran, Benzofuran, Anisole, Pyranone, Alkyl aryl ether, Benzenoid, Pyran, Heteroaromatic compound, Furan, Lactone, Oxacycle, Organoheterocyclic compound, Monocarboxylic acid or derivatives, Ether, Hydrocarbon derivative, Organooxygen compound, Aromatic heteropolycyclic compound
Esol Class Soluble
Functional Groups c=O, cOC, coc
Compound Name Isopimpinellin
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 246.053
Formal Charge 0.0
Monoisotopic Mass 246.053
Hydrogen Bond Acceptor Count 5.0
Molecular Weight 246.21
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 0.0
Molecular Framework Aromatic heteropolycyclic compounds
Lipinski Rule Of 5 True
Esol -2.1217960444444444
Inchi 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
Smiles COC1=C2C=COC2=C(C3=C1C=CC(=O)O3)OC
Nring 3.0
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Taxonomy Direct Parent 8-methoxypsoralens
Np Classifier Superclass Coumarins