Khellin
PubChem CID: 3828
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| Compound Synonyms | khellin, 82-02-0, Visammin, Methafrone, Viscardan, Coronin, Amicardine, Ammivisnagen, Amikellin, Ammipuran, Benecardin, Corafurone, Gynokhellan, Kelourin, Khelloyd, Medekellin, Rykellin, Ammivin, Kelamin, Ammispasmin, Interkellin, Interkhellin, Kelicorin, Khelangin, Khellamine, Khellanals, Khellinorm, Visammimix, Visnagalin, Kalangin, Kelincor, Norkel, Simeskellina, Kellosal, Khelfren, Khelisem, Lynamine, Mefurina, Vasokellina, Visnagen, Amiptan, Chellin, Kelicor, Kellin, Kellina, Keloid, Eskel, Cardio-khellin, Ammi-khellin, Bi-Kellina, Benekardin, Khelline, Khelline I, Chellina, Khellinum, Quelina, 4,9-Dimethoxy-7-methyl-5H-furo[3,2-g]chromen-5-one, Ammicardine, 5,8-Dimethoxy-2-methyl-6,7-furanochromone, 4,9-Dimethoxy-7-methyl-5H-furo(3,2-g)(1)benzopyran-5-one, 4,9-Dimethoxy-7-methyl-5-oxofuro(3,2-g)-1,2-chromene, 5,8-Dimethoxy-2-methyl-4',5'-furo-6,7-chromone, IT-033, kelina, CHEBI:6133, Viscardin, 5H-Furo[3,2-g][1]benzopyran-5-one, 4,9-dimethoxy-7-methyl-, 5,8-Dimethoxy-2-methyl-4',5'-furano-6,7-chromone, EINECS 201-392-8, UNII-5G117T0TJZ, MFCD00005007, NSC 25509, NSC 37744, NSC-25509, NSC-37744, 4,9-Dimethoxy-7-methyl-5-oxo-1,8-dioxabenz-(f)indene, 4,9-Dimethoxy-7-methyl-5-oxofuro(3,2-g)(1)benzopyran, BRN 0263185, 5G117T0TJZ, 4,9-dimethoxy-7-methylfuro[3,2-g]chromen-5-one, 5H-Furo(3,2-g)(1)benzopyran-5-one, 4,9-dimethoxy-7-methyl-, DTXSID9045267, AI3-52114, NSC37744, Chorafurone, Vismagen, Khell, MLS000028448, DTXCID7025267, 4,9-Dimethoxy-7-methyl-5H-furo[3,2-g]-[1]benzopyran-5-one, 4,9-Dimethoxy-7-methyl-5H-furo[3,2-g][1]benzopyran-5-one, NSC8519, 5-19-06-00320 (Beilstein Handbook Reference), 5,7-furanochromone, CAS-82-02-0, NCGC00016327-01, SMR000058278, 4,2-g][1]benzopyran, KHELLIN (MART.), KHELLIN [MART.], 4,8-dioxabenz-[f]indene, 4,2-g]-1,2-chromene, 5,5'-furo-6,7-chromone, 5,5'-furano-6,7-chromone, Chellina [Italian], 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, 4,9-dimethoxy-7-methyl-5H-furo(3,2-g)chromen-5-one, Gynokhellin, Intercellin, Hkelfren, Prestwick_287, Spectrum_000079, Khellin, for microscopy, Opera_ID_372, KHELLIN [INN], KHELLIN [MI], Prestwick0_000091, Prestwick1_000091, Prestwick2_000091, Prestwick3_000091, Spectrum2_000593, Spectrum3_000654, Spectrum4_001557, Spectrum5_000154, KHELLIN [WHO-DD], bmse000751, SCHEMBL9655, Khellin, analytical standard, BSPBio_000042, BSPBio_002287, KBioGR_002054, KBioSS_000479, SPECTRUM210866, MLS001076533, CHEMBL44746, DivK1c_000046, 5,9-dimethoxy-2-methylfurano[3,2-g]chromen-4-one, SPBio_000466, SPBio_001981, BPBio1_000048, MEGxp0_000331, ACon0_000983, ACon1_000350, HMS500C08, HSMPDPBYAYSOBC-UHFFFAOYSA-, KBio1_000046, KBio2_000479, KBio2_003047, KBio2_005615, KBio3_001507, NINDS_000046, HMS1568C04, HMS1923M07, HMS2095C04, HMS2230B16, HMS3371C21, HMS3712C04, Pharmakon1600-00210866, ALBB-025052, HY-B1394, NSC-8519, NSC25509, Tox21_110374, BDBM50480260, CCG-36453, LMPK13110001, NSC755826, s5887, STL561007, AKOS002281934, Tox21_110374_1, FK52456, 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, DA-54630, SY051635, SBI-0051567.P002, CS-0013121, K0039, NS00005943, C09010, AB00052134_16, AK-693/40760628, 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, BRD-K80353807-001-24-6, BRD-K80353807-001-25-3, 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 #, 201-392-8, 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 |
|---|---|
| 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 | CC1CCCC2CC3CCCC3CC12 |
| Np Classifier Class | Chromones |
| Deep Smiles | COccc=O)ccoc6ccc%10cco5)))))OC)))))C |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Benzopyrans |
| Scaffold Graph Node Level | OC1CCOC2CC3OCCC3CC12 |
| Classyfire Subclass | 1-benzopyrans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 405.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q72547, Q16637, P33261, P00352, P28482, P15428, P08684, P10635, Q92830, P05177, O95149, O94782, P25094, P43220, O42275, P81908, Q9NUW8, Q9Y6L6, Q9NPD5, n.a., P27695, P54803, P04798, Q16678, P11712, P0DTD1 |
| Iupac Name | 4,9-dimethoxy-7-methylfuro[3,2-g]chromen-5-one |
| Prediction Hob | 1.0 |
| Class | Benzopyrans |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Target Id | NPT93, NPT213, NPT94, NPT282, NPT151, NPT109, NPT110, NPT208, NPT1603, NPT1604 |
| Xlogp | 2.3 |
| Superclass | Organoheterocyclic compounds |
| Subclass | 1-benzopyrans |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H12O5 |
| Scaffold Graph Node Bond Level | O=c1ccoc2cc3occc3cc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HSMPDPBYAYSOBC-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.2142857142857142 |
| Logs | -3.556 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.503 |
| Synonyms | 4,9-Dimethoxy-7-methyl-5H-furo[3,2-g][1]benzopyran-5-one, Khelline, Khellinum, Quelina, Khelloyd, Ammivin, Visammin, Khellin, deltoside, khellin |
| Esol Class | Soluble |
| Functional Groups | c=O, cOC, coc |
| Compound Name | Khellin |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 260.068 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 260.068 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 260.24 |
| 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 | -2.753934789473684 |
| Inchi | 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 |
| Smiles | CC1=CC(=O)C2=C(C3=C(C(=C2O1)OC)OC=C3)OC |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Furanochromones |
| Np Classifier Superclass | Chromanes |
- 1. Outgoing r'ship
FOUND_INto/from Ammi Majus (Plant) Rel Props:Reference:ISBN:9788172362089 - 2. Outgoing r'ship
FOUND_INto/from Ammi Visnaga (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Dioscorea Deltoidea (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/1129237 - 4. Outgoing r'ship
FOUND_INto/from Gnidia Glauca (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Gnidia Involucrata (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Gnidia Lamprantha (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Gnidia Latifolia (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Gnidia Polycephala (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Sison Ammi (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Stevia Polycephala (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Trachyspermum Ammi (Plant) Rel Props:Reference: