1(3H)-Isobenzofuranone, 6,7-dimethoxy-3-(5,6,7,8-tetrahydro-6-methyl-1,3-dioxolo[4,5-g]isoquinolin-5-yl)-, [S-(R*,S*)]-
PubChem CID: 1309
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| Compound Synonyms | (+/-)-beta-Hydrastine, 1(3H)-Isobenzofuranone, 6,7-dimethoxy-3-(5,6,7,8-tetrahydro-6-methyl-1,3-dioxolo[4,5-g]isoquinolin-5-yl)-, [S-(R*,S*)]-, 6,7-Dimethoxy-3-(6-methyl-5,6,7,8-tetrahydro[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-2-benzofuran-1(3H)-one, 1(3H)-Isobenzofuranone, 6,7-dimethoxy-3-(5,6,7,8-tetrahydro-6-methyl-1,3-dioxolo(4,5-g)isoquinolin-5-yl)-, (S-(R*,S*))-, 6,7-dimethoxy-3-(6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)isobenzofuran-1(3H)-one, 73554-66-2, (-)-beta-Hydrastine, (1R,9S)-beta-Hydrastine, 60594-55-0, (-)-Hydrastin, l-.beta.-Hydrastine, Oprea1_165991, Oprea1_763992, MLS001210424, MEGxp0_001472, SCHEMBL1649584, CHEMBL1256868, DTXSID40859216, JZUTXVTYJDCMDU-UHFFFAOYSA-N, HMS1679F22, HMS2847F12, HMS3373A08, NCGC00015521-02, NCGC00015521-03, NCGC00015521-04, NCGC00015521-05, NCGC00015521-06, NCGC00015521-07, NCGC00017332-03, NCGC00017332-04, NCGC00091048-01, NCGC00091048-02, NCGC00091048-03, NCGC00091048-04, NCGC00091048-05, NCGC00093981-01, NCGC00093981-02, NCGC00093981-03, NCGC00093981-04, SMR000518978, DB-041388, NS00002865, F85194, Q978050, SR-01000316445, SR-01000316445-1, [S-(R*,S*)]-6,7-Dimethoxy-3-(5,6,7,8-tetrahydro-6-methyl-1,3-dioxolo[4,5-g]isoquinolin-5-yl)-1(3H)-isobenzofuranone, 1(3H)-isobenzofuranone, 6,7-dimethoxy-3-(5,6,7,8-tetrahydro-6-methyl-1,3-dioxolo[4,5-g]isoquinolin-5-yl)-, 6,7-Dimethoxy-3-(5,6,7,8-tetrahydro-6-methyl-1,3-dioxolo[4,5-g]isoquinolin-5-yl)-1(3H)-isobenzofuranone, 6,7-Dimethoxy-3-(6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3H-isobenzofuran-1-one |
|---|---|
| Topological Polar Surface Area | 66.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 601.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q99714, B2RXH2, P00811, P08684, P04062, Q92830, Q96QE3, Q9UNA4, Q12809, O75496, P27695, O95342 |
| Iupac Name | 6,7-dimethoxy-3-(6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3H-2-benzofuran-1-one |
| Prediction Hob | 1.0 |
| Class | Phthalide isoquinolines |
| Target Id | NPT149, NPT48, NPT109, NPT713 |
| Xlogp | 2.7 |
| Superclass | Alkaloids and derivatives |
| Molecular Formula | C21H21NO6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JZUTXVTYJDCMDU-UHFFFAOYSA-N |
| Fcsp3 | 0.3809523809523809 |
| Logs | -4.211 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.527 |
| Synonyms | beta-Hydrastine, Hydrastine hydrochloride, (S-(r*,s*))-isomer, Hydrastine, (R-(r*,r*))-isomer, Hydrastine, (R-(r*,s*))-isomer, Isocoryne, (+)-Hydrastine |
| Compound Name | 1(3H)-Isobenzofuranone, 6,7-dimethoxy-3-(5,6,7,8-tetrahydro-6-methyl-1,3-dioxolo[4,5-g]isoquinolin-5-yl)-, [S-(R*,S*)]- |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 383.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 383.137 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 383.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Esol | -4.062422857142859 |
| Inchi | InChI=1S/C21H21NO6/c1-22-7-6-11-8-15-16(27-10-26-15)9-13(11)18(22)19-12-4-5-14(24-2)20(25-3)17(12)21(23)28-19/h4-5,8-9,18-19H,6-7,10H2,1-3H3 |
| Smiles | CN1CCC2=CC3=C(C=C2C1C4C5=C(C(=C(C=C5)OC)OC)C(=O)O4)OCO3 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Phthalide isoquinolines |
- 1. Outgoing r'ship
FOUND_INto/from Coptis Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Coptis Deltoidea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Coptis Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Coptis Teeta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all