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(+)-Hydrastine

PubChem CID: 656743

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Compound Synonyms (+)-Hydrastine, 29617-43-4, (+)-beta-Hydrastine, Methylcorftaline, (1S,9R)-beta-Hydrastine, DTXSID1045611, CHEBI:33990, (1S,9R)-(+)-beta-Hydrastine, (3R)-6,7-dimethoxy-3-[(5S)-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3H-2-benzofuran-1-one, NCGC00017332-05, DTXCID9025611, D-Beta-Hydrastine, 1(3H)-Isobenzofuranone, 6,7-dimethoxy-3-[(5S)-5,6,7,8-tetrahydro-6-methyl-1,3-dioxolo[4,5-g]isoquinolin-5-yl]-, (3R)-, CAS-29617-43-4, SR-01000075622, starbld0017061, 1S,9R-HYDRASTINE, Biomol-NT_000264, Lopac0_000606, MLS002153416, BPBio1_000991, SCHEMBL7813649, CHEMBL1441048, (1R,9S)-(-)-beta-Hydrastine, HMS2233C21, HMS3261J14, Tox21_110815, Tox21_500606, (+)-beta-Hydrastine 1(S),9(R), STL564712, AKOS024282590, Tox21_110815_1, CCG-204695, LP00606, SDCCGSBI-0050588.P002, (-)--Hydrastine, (1R,9S)--Hydrastine, NCGC00017326-05, NCGC00017332-02, NCGC00017332-06, NCGC00017332-07, NCGC00017332-08, NCGC00261291-01, SMR001230792, Certified Reference Material of Hydrastine, EU-0100606, H 8645, SR-01000075622-1, SR-01000075622-3, SR-01000075622-8, SR-01000075622-9, BRD-K95963688-001-01-7, Q27115728, SR-01000075622-10, (3R)-6,7-dimethoxy-3-[(5S)-6-methyl-5,6,7,8-tetrahydro[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-2-benzofuran-1(3H)-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;npass_chem_all;pubchem
Defined Atom Stereocenter Count 2.0
Uniprot Id P00811, O42275, P81908
Iupac Name (3R)-6,7-dimethoxy-3-[(5S)-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3H-2-benzofuran-1-one
Prediction Hob 1.0
Xlogp 2.7
Molecular Formula C21H21NO6
Prediction Swissadme 1.0
Inchi Key JZUTXVTYJDCMDU-RBUKOAKNSA-N
Fcsp3 0.3809523809523809
Logs -4.415
Rotatable Bond Count 3.0
Logd 2.631
Compound Name (+)-Hydrastine
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
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/t18-,19+/m0/s1
Smiles CN1CCC2=CC3=C(C=C2[C@H]1[C@H]4C5=C(C(=C(C=C5)OC)OC)C(=O)O4)OCO3
Nring 5.0
Defined Bond Stereocenter Count 0.0