Natural Product (NP) Details

General Information of the NP (ID: NP7418)
Name
Khellin
Synonyms
khellin; 82-02-0; Visammin; Amicardine; Methafrone; Coronin; Amikellin; Ammipuran; Ammivisnagen; Benecardin; Corafurone; Gynokhellan; Medekellin; Viscardan; Kelourin; Rykellin; Interkhellin; Ammispasmin; Interkellin; Kalangin; Kelicorin; Kelincor; Khelangin; Khellamine; Khellanals; Khellinorm; Khelloyd; Visammimix; Visnagalin; Ammivin; Kelamin; Norkel; Kellosal; Khelfren; Khelisem; Lynamine; Mefurina; Simeskellina; Vasokellina; Visnagen; Amiptan; Chellin; Kelicor; Kellin; Kellina; Keloid; Eskel; Cardio-khellin; Ammi-khellin; Bi-Kellina; Benekardin; Khelline I; Chellina; Khelline; Ammicardine; Khellinum; Quelina; 4,9-Dimethoxy-7-methyl-5H-furo[3,2-g]chromen-5-one; 5,8-Dimethoxy-2-methyl-6,7-furanochromone; 5H-Furo[3,2-g][1]benzopyran-5-one, 4,9-dimethoxy-7-methyl-; Viscardin; 4,9-Dimethoxy-7-methyl-5H-furo(3,2-g)(1)benzopyran-5-one; 5,8-Dimethoxy-2-methyl-4',5'-furo-6,7-chromone; UNII-5G117T0TJZ; IT-033; CHEBI:6133; 5,8-Dimethoxy-2-methyl-4',5'-furano-6,7-chromone; 4,9-Dimethoxy-7-methyl-5-oxo-1,8-dioxabenz-(f)indene; 4,9-Dimethoxy-7-methyl-5-oxofuro(3,2-g)(1)benzopyran; 4,9-Dimethoxy-7-methyl-5-oxofuro(3,2-g)-1,2-chromene; NSC37744; 5H-Furo(3,2-g)(1)benzopyran-5-one, 4,9-dimethoxy-7-methyl-; Chorafurone; Vismagen; Khell; MLS000028448; 5G117T0TJZ; 4,9-Dimethoxy-7-methyl-5H-furo[3,2-g][1]benzopyran-5-one; NSC8519; 5,7-furanochromone; MFCD00005007; CAS-82-02-0; NCGC00016327-01; SMR000058278; 4,2-g][1]benzopyran; 4,8-dioxabenz-[f]indene; 4,2-g]-1,2-chromene; DSSTox_CID_25267; DSSTox_RID_80779; DSSTox_GSID_45267; 5,5'-furo-6,7-chromone; 5,5'-furano-6,7-chromone; Chellina [Italian]; 5,9-dimethoxy-2-methylfurano[3,2-g]chromen-4-one; 4,2-g][1]benzopyran-5-one; Khellin [INN:DCF]; Khelline [INN-French]; Khellinum [INN-Latin]; Quelina [INN-Spanish]; 5H-Furo[3, 4,9-dimethoxy-7-methyl-; WLN: T C566 DO JV MOJ BO1 HO1 L1; SR-01000000072; EINECS 201-392-8; NSC 25509; NSC 37744; BRN 0263185; Gynokhellin; Intercellin; Hkelfren; AI3-52114; Prestwick_287; Spectrum_000079; Khellin, for microscopy; Opera_ID_372; 4,9-Dimethoxy-7-methyl-5H-furo[3,2-g]-[1]benzopyran-5-one; Prestwick0_000091; Prestwick1_000091; Prestwick2_000091; Prestwick3_000091; Spectrum2_000593; Spectrum3_000654; Spectrum4_001557; Spectrum5_000154; bmse000751; SCHEMBL9655; Khellin, analytical standard; BSPBio_000042; BSPBio_002287; KBioGR_002054; KBioSS_000479; SPECTRUM210866; 4,9-dimethoxy-7-methylfuro[3,2-g]chromen-5-one; 5-19-06-00320 (Beilstein Handbook Reference); MLS001076533; CHEMBL44746; DivK1c_000046; SPBio_000466; SPBio_001981; BPBio1_000048; MEGxp0_000331; DTXSID9045267; ACon0_000983; ACon1_000350; HMS500C08; HSMPDPBYAYSOBC-UHFFFAOYSA-; KBio1_000046; KBio2_000479; KBio2_003047; KBio2_005615; KBio3_001507; ZINC56654; NINDS_000046; HMS1568C04; HMS1923M07; HMS2095C04; HMS2230B16; HMS3371C21; HMS3712C04; Pharmakon1600-00210866; ALBB-025052; HY-B1394; NSC-8519; NSC25509; Tox21_110374; BDBM50480260; CCG-36453; LMPK13110001; NSC-25509; NSC-37744; NSC755826; s5887; SBB072185; STL561007; AKOS002281934; Tox21_110374_1; MCULE-6233012340; NSC-755826; SDCCGMLS-0003040.P003; IDI1_000046; NCGC00016327-02; NCGC00016327-03; NCGC00016327-04; NCGC00016327-05; NCGC00016327-06; NCGC00016327-07; NCGC00016327-08; NCGC00016327-09; NCGC00016327-11; NCGC00023424-03; NCGC00023424-04; NCGC00169160-01; NCGC00169160-02; NCGC00169160-03; AS-35307; ST076676; SBI-0051567.P002; CS-0013121; FT-0627578; K0039; R1111; W2041; C09010; AB00052134_16; 4,9-Dimethoxy-7-methyl-furo[3,2-g]chromen-5-one; Q2079998; SR-01000000072-3; SR-01000000072-4; SR-01000000072-5; SR-01000000072-6; BRD-K80353807-001-05-5; BRD-K80353807-001-06-3; BRD-K80353807-001-16-2; 4,9-dimethoxy-7-methylpyrano[3,2-f][1]benzoxol-5-one; 4,9-Dimethoxy-7-methyl-5H-furo[3,2-g]chromen-5-one #; NCGC00016327-13!4,9-dimethoxy-7-methylfuro[3,2-g]chromen-5-one
    Click to Show/Hide
Species Origin Ammi visnaga ...     Click to Show/Hide
Ammi visnaga
Kingdom: Viridiplantae
Phylum: Streptophyta
Class: Magnoliopsida
Order: Apiales
Family: Apiaceae
Genus: Ammi
Species: Ammi visnaga
Disease Asthma [ICD-11: CA23] Approved [1]
Structure
Click to Download Mol
2D MOL

3D MOL

ADMET Property
Absporption
Caco-2 Permeability
 -4.501
 
MDCK Permeability
 -4.741
 
PAMPA
 - -
 
HIA
 - - -
 
Distribution
VDss
 -0.195
 
PPB
 94.1%
 
BBB
 - -
 
Metabolism
CYP1A2 inhibitor
 +++
CYP1A2 substrate
 ++
CYP2C19 inhibitor
 +
CYP2C19 substrate
 - - -
CYP2C9 inhibitor
 - -
CYP2C9 substrate
 - -
CYP2D6 inhibitor
 - - -
CYP2D6 substrate
 - -
CYP3A4 inhibitor
 - - -
CYP3A4 substrate
 - -
CYP2B6 inhibitor
 - -
CYP2B6 substrate
 - -
CYP2C8 inhibitor
 - -
HLM Stability
 - -
 
Excretion
CLplasma
 8.611
 
T1/2
 1.09
Toxicity
DILI
 ++
 
Rat Oral Acute Toxicity
 +
 
FDAMDD
 ++
 
Respiratory
 ++
 
Human Hepatotoxicity
 -
 
Ototoxicity
 - -
 
Drug-induced Nephrotoxicity
 - -
 
Drug-induced Neurotoxicity
 -
 
Hematotoxicity
 -
 
Genotoxicity
 ++
 
Tips: 1. For the classification endpoints, the prediction probability values are transformed into six symbols: 0-0.1 (- - -), 0.1-0.3 (- -), 0.3-0.5 (-), 0.5-0.7 (+), 0.7-0.9 (++), and 0.9-1.0 (+++). 2. Additionally, the corresponding relationships of the three labels are as follows: excellent; medium; poor.
    Click to Show/Hide
    Click to Show/Hide the Molecular Information and External Link(s) of This Natural Product
Formula
C14H12O5
PubChem CID
3828
Canonical SMILES
CC1=CC(=O)C2=C(C3=C(C(=C2O1)OC)OC=C3)OC
InChI
1S/C14H12O5/c1-7-6-9(15)10-11(16-2)8-4-5-18-12(8)14(17-3)13(10)19-7/h4-6H,1-3H3
InChIKey
HSMPDPBYAYSOBC-UHFFFAOYSA-N
CAS Number
CAS 82-02-0
ChEBI ID
CHEBI:6133
Herb ID
HBIN032170
TTD Drug ID
D0G4KG
Combinatorial Therapeutic Effect(s) Validated Clinically or Experimentally
    α. A List of Drug(s) Whose Efficacy can be Enhanced by This NP
          Nitroglycerin      Diabetic foot ulcer     Click to Show/Hide the Molecular Data of This Drug
                 Achieving Therapeutic Synergy     Click to Show/Hide
                    Representative Experiment Reporting the Effect of This Combination [2]
                    Detail(s)  Combination Info  click to show the detail info of this combination
                    Experimental
                    Result(s)		 Combination of khellin and nitroglycerin in the treatment of angina pectoris.
References
Reference 1 Drugs@FDA. U.S. Food and Drug Administration. U.S. Department of Health & Human Services. 2015
Reference 2 [Combination of khellin and nitroglycerin in the treatment of angina pectoris]. Ther Umsch. 1957 Jan;14(1):19-21.
 Download Picture         KEGG Link