Hydrastine
PubChem CID: 197835
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| Compound Synonyms | HYDRASTINE, 118-08-1, beta-Hydrastine, (-)-beta-Hydrastine, l-Hydrastine, (-)-Hydrastine, HYDRASTINE (1R, 9S), (1R,9S)-beta-Hydrastine, EINECS 204-233-0, NSC-757430, BRN 0098575, DTXSID9025409, CHEBI:69919, UNII-8890V3217X, DTXCID905409, (+/-)-beta-Hydrastine, 8890V3217X, 4-27-00-06833 (Beilstein Handbook Reference), Phthalide, 6,7-dimethoxy-3-(5,6,7,8-tetrahydro-6-methyl-1,3-dioxolo(4,5-g)isoquinolin-5-yl)-, NSC 757430, (3S)-6,7-dimethoxy-3-[(5R)-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3H-2-benzofuran-1-one, 6,7-Dimethoxy-3-(5,6,7,8-tetrahydro-6-methyl-1,3-dioxolo(4,5-g)isoquinoline-5-yl)-1(3H)-isobenzo furan, 60594-55-0, HYDRASTINE (USP-RS), HYDRASTINE [USP-RS], Hydrastine [USP], PHTHALIDE (S)-6,7-DIMETHOXY-3-(R)-(5,6,7,8-TETRAHYDRO-6-METHYL-1,3-DIOXOLO(4,5-G)ISOQUINOLIN-5-YL)-, Hydrastin, NSC646664, (3S)-rel-6,7-Dimethoxy-3-[(5R)-5,6,7,8-tetrahydro-6-methyl-1,3-dioxolo[4,5-g]isoquinolin-5-yl]-1(3H)-isobenzofuranone, (+/-)-Hydrastine, , (S)-6,7-DIMETHOXY-3-(R)-(6-METHYL-5,6,7,8-TETRAHYDRO-(1,3)DIOXOLO(4,5-G)ISOQUINOLIN-5-YL)ISOBENZOFURAN-1(3H)-ONE, (S)-6,7-Dimethoxy-3-(R)-(6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)isobenzofuran-1(3H)-one, Hydrastine (Standard), HYDRASTINE [MI], Prestwick0_000581, Prestwick1_000581, Prestwick2_000581, Prestwick3_000581, (-)-.BETA.-Hydrastine, HYDRASTINE [WHO-DD], BSPBio_000422, HYDRASTINE (1R 9S), SCHEMBL337253, SPBio_002641, BPBio1_000466, CHEMBL1256919, HY-B0927R, JZUTXVTYJDCMDU-MOPGFXCFSA-N, HMS2092I18, Pharmakon1600-01500687, HY-B0927, TNP00262, Tox21_200686, (1R,9S)-(-)- beta -Hydrastine, (1R,9S)-(-)-.beta.-Hydrastine, BDBM50027777, NSC757430, AKOS024282347, CCG-208523, CS-4396, FH61654, NCGC00017326-01, NCGC00258240-01, 3-((5R)-6-methyl(5,6,7,8-tetrahydro-2H-1,3-dioxoleno[4,5-g]isoquinolin-5-yl))( 3S)-6,7-dimethoxy-3-hydroisobenzofuran-1-one, CAS-118-08-1, NCI60_003057, SBI-0206699.P002, 1ST157723, HYDRASTINE (CONSTITUENT OF GOLDENSEAL), HYDRASTINE (CONSTITUENT OF GOLDENSEAL) [DSC], BRD-K02715688-001-01-3, BRD-K02715688-003-03-5, Hydrastine, United States Pharmacopeia (USP) Reference Standard, (3S)-6,7-dimethoxy-3-[(5R)-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3H-isobenzofuran-1-one, (S)-6,7-dimethoxy-3-((R)-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)isobenzofuran-1(3H)-one, 204-233-0, 6,7-dimethoxy-3-[(5R)-5,6,7,8-tetrahydro-6-methyl-1,3-dioxolo[4,5-g]isoquinolin-5-yl]-, (3S)- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 66.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC(C2CCCC3CC4CCCC4CC32)C2CCCCC12 |
| Np Classifier Class | Isoquinoline alkaloids, Tetrahydroisoquinoline alkaloids |
| Deep Smiles | COccOC))cccc6C=O)O[C@@H]5[C@@H]NC)CCcc6ccOCOc5c9 |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Phthalide isoquinolines |
| Scaffold Graph Node Level | OC1OC(C2NCCC3CC4OCOC4CC32)C2CCCCC12 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 601.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | Q72547, P33261, P15917, P10635, P11712, P08684, n.a., P0DTD1 |
| Iupac Name | (3S)-6,7-dimethoxy-3-[(5R)-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3H-2-benzofuran-1-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Target Id | NPT213, NPT110, NPT212, NPT109 |
| Xlogp | 2.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C21H21NO6 |
| Scaffold Graph Node Bond Level | O=C1OC(C2NCCc3cc4c(cc32)OCO4)c2ccccc21 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JZUTXVTYJDCMDU-MOPGFXCFSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.3809523809523809 |
| Logs | -4.28 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.807 |
| Synonyms | beta-hydrastine, hydrastine, β-hydrastine |
| Esol Class | Moderately soluble |
| Functional Groups | CN(C)C, c1cOCO1, cC(=O)OC, cOC |
| 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 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| 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+/m1/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 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tyrosine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Berberis Aristata (Plant) Rel Props:Reference:Standardization of Single Drugs of Unani Medicine Part - III - 2. Outgoing r'ship
FOUND_INto/from Coptis Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Coptis Deltoidea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Coptis Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Coptis Teeta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Fumaria Indica (Plant) Rel Props:Reference:ISBN:9788185042145 - 7. Outgoing r'ship
FOUND_INto/from Fumaria Officinalis (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/15366062 - 8. Outgoing r'ship
FOUND_INto/from Fumaria Parviflora (Plant) Rel Props:Reference:ISBN:9788172362300 - 9. Outgoing r'ship
FOUND_INto/from Fumaria Vaillantii (Plant) Rel Props:Reference:ISBN:9788172362300 - 10. Outgoing r'ship
FOUND_INto/from Hydrastis Canadensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all