Standard Compound Records

Database Entry: cq_05686

2D-Structure

3D-Structure

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Basic Information

Name:Khellin
Synonyms:Khellin;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;4,9-Dimethoxy-7-methyl-5H-furo(3,2-g)(1)benzopyran-5-one;5,8-Dimethoxy-2-methyl-4',5'-furano-6,7-chromone;5,8-Dimethoxy-2-methyl-4',5'-furo-6,7-chromone;5,8-Dimethoxy-2-methyl-6,7-furanochromone;5-19-06-00320 (Beilstein Handbook Reference);5H-Furo(3,2-g)(1)benzopyran-5-one, 4,9-dimethoxy-7-methyl-;82-02-0;AI3-52114;Amicardine;Amikellin;Amiptan;Ammi-khellin;Ammipuran;Ammispasmin;Ammivin;Ammivisnagen;BRN 0263185;Benecardin;Benekardin;Bi-Kellina;Cardio-khellin;Chellin;Chellina [Italian];Corafurone;Coronin;Deltoside;EINECS 201-392-8;Eskel;Gynokhellan;IT-033;Interkellin;Interkhellin;KHELLIN;Kalangin;Kelamin;Kelicor;Kelicorin;Kelincor;Kellin;Kellina;Kellosal;Keloid;Kelourin;Khelangin;Khelfren;Khelisem;Khellamine;Khellanals;Khellin [DCF:INN];Khelline I;Khelline [INN-French];Khellinorm;Khellinum [INN-Latin];Khelloyd;Lynamine;Medekellin;Mefurina;Methafrone;NSC 25509;Norkel;Quelina [INN-Spanish];Rykellin;Simeskellina;Vasokellina;Visammimix;Visammin;Viscardan;Visnagalin;Visnagen
Molecular Weight:260.24208
Formula:C14H12O5
CAS:82-02-0
Isomeric SMILES:CC1=CC(=O)C2=C(C3=C(C(=C2O1)OC)OC=C3)OC
Canonical SMILES:CC1=CC(=O)C2=C(C3=C(C(=C2O1)OC)OC=C3)OC
InChI:InChI=1/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
Experimental Water Solubility:1040 mg/L [YALKOWSKY,SH & DANNENFELSER,RM (1992)]
Predicted Water Solubility:0.16 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):3.00 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C09010
PubChem SID:149675
PubChem CID:3828
ChemIDplus:000082020
CHEBI:
HMDB:
PDB Component ID:
MetaCyc ID:
UM-BBD ID:
BMRB ID:|khellin|

NMR related

MMCD Experimental_NMR: expnmr_00763 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C1312528,10,11,121121.0N_AN_AN_A
2C1302417,7,8,92256.2N_AN_AN_A
3C1292316,4,5,63356.4N_AN_AN_A
4C3191318,26,244106.0N_AN_AN_A
5C3181219,14,155146.0N_AN_AN_A
6C3201428,21,366111.0N_AN_AN_A
7C4282231,20,1577165.0N_AN_AN_A
8C4262019,22,2588113.0N_AN_AN_A
9C4211520,27,1399182.0N_AN_AN_A
10C4272121,23,251010112.0N_AN_AN_A
11C4221626,24,141212153.5N_AN_AN_A
12C4231727,24,151313151.0N_AN_AN_A
13C4251926,27,171111147.0N_AN_AN_A
14C4241822,23,161414124.5N_AN_AN_A
15O137211515N_AN_AN_AN_A
16O14818,221818N_AN_AN_AN_A
17O15928,231919N_AN_AN_AN_A
18O171130,251616N_AN_AN_AN_A
19O161029,241717N_AN_AN_AN_A
20H10631N_AN_A1.71N_AN_AN_A
21H11631N_AN_A1.71N_AN_AN_A
22H12631N_AN_A1.71N_AN_AN_A
23H7530N_AN_A3.73N_AN_AN_A
24H8530N_AN_A3.73N_AN_AN_A
25H9530N_AN_A3.73N_AN_AN_A
26H4429N_AN_A3.73N_AN_AN_A
27H5429N_AN_A3.73N_AN_AN_A
28H6429N_AN_A3.73N_AN_AN_A
29H1118N_AN_A7.52N_AN_AN_A
30H2219N_AN_A6.66N_AN_AN_A
31H3320N_AN_A6.13N_AN_AN_A

Mass Spectra related

C12N14 Mass data:260.068473496
C13N14 Mass data:274.115441225
C12N15 Mass data:260.068473496
C13N15 Mass data:274.115441225

Miscellanea

Order_Status:DONE
Organism:
Location:
Isomer:
Salt:
Data Source:kegg
Similar Structure:
Comments: drug