Nafronyl Oxalate
PubChem CID: 312915
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| Compound Synonyms | Nafronyl oxalate, 3200-06-4, Naftidrofuryl oxalate, Nafronyl oxalate salt, Naftidrofuryl (oxalate), Dusodril, Praxilene, Citoxid, naftidrofuryl hydrogen oxalate, Di-Actane, Nafronyl acid oxalate, Praxilene (TN), LS-121, Iridus, NSC-225233, EU-1806, DTXSID6045533, Nafronyl oxalate (USAN), Nafronyl oxalate [USAN], DTXCID4025533, NAFRONYL ACID OXALATE [MI], NAFTIDROFURYL OXALATE [JAN], Nafronyloxalate, Naftiratiopharm, GAvatran, NAFTIDROFURYL OXALATE [MART.], Nafti ratiopharm, NAFTIDROFURYL OXALATE [WHO-DD], Nafti Puren, Di Actane, Clarantin, Naftifurin Oxalate, Oxalate, Nafronyl, Oxalate, Naftifurin, LS 121, Naphtidrofuryl oxalate, 2-Furanpropanoic acid, tetrahydro-a-(1-naphthalenylmethyl)-,2-(diethylamino)ethyl ester, ethanedioate (1:1), Nafronyl oxalate(USAN), NAFTIDROFURYL HYDROGEN OXALATE [EP MONOGRAPH], UNII-5ADB8D9388, NAFTIDROFURYL OXALATE (MART.), 2-(Diethylamino)ethyl 3-(naphthalen-1-yl)-2-((tetrahydrofuran-2-yl)methyl)propanoate oxalate, 2-(Diethylamino)ethyl tetrahydro-.alpha.-(1-naphthylmethyl)-2-furanpropionate oxalate (1:1), 2-(Diethylamino)ethyl tetrahydro-alpha-(1-naphthylmethyl)-2-furanpropionate oxalate (1:1), CHEMBL1439099, 2-Furanpropanoic acid, tetrahydro-.alpha.-(1-naphthalenylmethyl)-, 2-(diethylamino)ethyl ester, ethanedioate (1:1), 2-FURANPROPANOIC ACID, TETRAHYDRO-A-(1-NAPHTHALENYLMETHYL)-, 2-(DIETHYLAMINO)ETHYL ESTER, ETHANEDIOATE (1:1), Nafronyl oxalate salt, analytical standard, SMR000539007, 5ADB8D9388, CAS-3200-06-4, EINECS 221-703-0, NSC225233, NSC 225233, SR-01000789261, NAFTIDROFURYL HYDROGEN OXALATE (EP MONOGRAPH), NaftiPuren, DiActane, Naftidrofuryloxalate, Prestwick_696, Nafronyl oxalic acid, Nafronyl hydrogenoxalate, Naftidrofuryl oxalic acid, 2-Furanpropanoic acid, tetrahydro-alpha-(1-naphthalenylmethyl)-, 2-(diethylamino)ethyl ester, ethanedioate (1:1), 2-Furanpropionic acid, tetrahydro-alpha-(1-naphthylmethyl)-, 2-(diethylamino)ethyl ester, oxalate (1:1), NCGC00016982-01, MLS000766889, MLS001032044, MLS001173344, MLS002222244, SCHEMBL123848, SPECTRUM1503419, Merck Brand of Nafronyl Oxalate, HMS501A20, HY-B1107R, SSAJNPNVUYMUCI-UHFFFAOYSA-N, HMS1569K15, HMS1922C14, HMS2093E15, HMS2096K15, HMS2875A08, HMS3713K15, HMS3886I06, LS121, Pharmakon1600-01503419, BCP19865, Faes Brand of Naftidrofuryl Oxalate, HY-B1107, Naftidrofuryl (oxalate) (Standard), Tox21_110724, CCG-40305, Hexal Brand of Naftidrofuryl Oxalate, Lipha Brand of Naftidrofuryl Oxalate, NSC758462, s5472, Abbott Brand of Naftidrofuryl Oxalate, AKOS015960731, Tox21_110724_1, Alpharma Brand of Naftidrofuryl Oxalate, CS-4704, Menarini Brand of Naftidrofuryl Oxalate, NSC-758462, ThArabel brand OF naftidrofuryl oxalate, 2-(diethylamino)ethyl 2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propanoate,oxalic acid, 2-(diethylamino)ethyl 2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propanoate, oxalic acid, Azupharma Brand of Naftidrofuryl Oxalate, NCGC00095050-01, NCGC00095050-02, NCGC00178213-05, ratiopharm Brand of Naftidrofuryl Oxalate, AC-12093, DA-55985, ct Arzneimittel Brand of Naftidrofuryl Oxalate, ct-Arzneimittel Brand of Naftidrofuryl Oxalate, D05107, F88231, EN300-7435448, Merck lipha santA brand 1 OF naftidrofuryl oxalate, Merck lipha santA brand 2 OF naftidrofuryl oxalate, SR-01000789261-2, SR-01000789261-3, Q27261749, 2-Furanpropionic acid, 2-(diethylamino)ethyl ester oxalate (1:1), 2-Furanpropionic acid, 2-(diethylamino)ethyl esteroxalate (1:1), Naftidrofuryl oxalate, British Pharmacopoeia (BP) Reference Standard, 2-(Diethylamino)ethyltetrahydro-alpha-(1-naphthylmethyl)-2-furanpropionateo, 2-Furanpropanoic acid, 2-(diethylamino)ethyl ester, ethanedioate (1:1), 2-(diethylamino)ethyl 3-(naphthalen-1-yl)-2-[(oxolan-2-yl)methyl]propanoate, oxalic acid, alpha-(1-Naphthylmethyl)-2-tetrahydrofuranpropionic acid diethylaminoethyl ester, 221-703-0 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 113.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(CCCC2CCCC3CCCCC32)C1 |
| Deep Smiles | OC=O)C=O)O.CCNCCOC=O)CCcccccc6cccc6)))))))))))CCCCCO5)))))))))))CC |
| Heavy Atom Count | 34.0 |
| Classyfire Class | Naphthalenes |
| Description | Charantin, also known as naftidrofuryl or nafronyl, is a member of the class of compounds known as naphthalenes. Naphthalenes are compounds containing a naphthalene moiety, which consists of two fused benzene rings. Charantin is practically insoluble (in water) and a very strong basic compound (based on its pKa). Charantin can be found in bitter gourd, which makes charantin a potential biomarker for the consumption of this food product. Charantin is actually a 1:1 mixture of two steroidal saponins, β-sitosteryl glucoside (C 35H 60O 6) and 5,25-stigmasteryl glucoside (C 35H 58O 6). It is a whitish crystalline substance, neutral and tasteless, melting at 266–268 °C. It is sparingly soluble in water or other highly polar solvents, as well as in apolar solvents like hexane, but is soluble in ether, ethanol and methanol, and can be efficiently extracted from the plant by pressurized ethanol or acetone at 100 °C . |
| Scaffold Graph Node Level | C1COC(CCCC2CCCC3CCCCC32)C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 536.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(diethylamino)ethyl 2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propanoate, oxalic acid |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Benzenoids |
| Gsk 4 400 Rule | False |
| Molecular Formula | C26H35NO7 |
| Scaffold Graph Node Bond Level | c1ccc2c(CCCC3CCCO3)cccc2c1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SSAJNPNVUYMUCI-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.5 |
| Rotatable Bond Count | 12.0 |
| Synonyms | charantin |
| Esol Class | Soluble |
| Functional Groups | CN(C)C, COC, COC(C)=O, O=C(O)C(=O)O |
| Compound Name | Nafronyl Oxalate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 473.241 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 473.241 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 473.6 |
| Gi Absorption | True |
| Covalent Unit Count | 2.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.6444562588235314 |
| Inchi | InChI=1S/C24H33NO3.C2H2O4/c1-3-25(4-2)14-16-28-24(26)21(18-22-12-8-15-27-22)17-20-11-7-10-19-9-5-6-13-23(19)20, 3-1(4)2(5)6/h5-7,9-11,13,21-22H,3-4,8,12,14-18H2,1-2H3, (H,3,4)(H,5,6) |
| Smiles | CCN(CC)CCOC(=O)C(CC1CCCO1)CC2=CC=CC3=CC=CC=C32.C(=O)(C(=O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Momordica Charantia (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all