(-)-alpha-Hydrastine
PubChem CID: 442247
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| Compound Synonyms | (-)-alpha-Hydrastine, 1R,9S-HYDRASTINE, (+/-)-hydrastine, Spectrum_000325, Spectrum2_000996, Spectrum3_001200, CHEBI:126, (3R)-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, (+/-)-beta-Hydrastine, AC1L9CHK, Spectrum4_000412, Spectrum5_001356, Lopac-H-8645, (-)-I+/--Hydrastine, BSPBio_002879, KBioGR_000704, KBioSS_000805, DivK1c_000132, SPECTRUM1501009, SPBio_001091, CHEMBL475536, HMS500G14, KBio1_000132, KBio2_000805, KBio2_003373, KBio2_005941, KBio3_002379, NINDS_000132, DTXSID801316688, HMS1921B15, 60594-55-0, TNP00271, CCG-40214, SDCCGMLS-0066702.P001, IDI1_000132, NCGC00015521-01, NCGC00016664-01, NCGC00016664-02, NCGC00017332-01, CAS-5936-28-7, C09462, BRD-K77435797-001-02-4, Q27105252, (3R)-6,7-dimethoxy-3-[(5R)-6-methyl-7,8-dihydro-5H-[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;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | P04150, P16473, P33261, P08482, P40225, P08684, P11712, Q92830, P05177, Q99700, Q9Y6L6, Q9NPD5 |
| Iupac Name | (3R)-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 |
| Target Id | NPT210, NPT213, NPT96, NPT109, NPT212, NPT208 |
| Xlogp | 2.7 |
| Molecular Formula | C21H21NO6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JZUTXVTYJDCMDU-RTBURBONSA-N |
| Fcsp3 | 0.3809523809523809 |
| Logs | -5.966 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.684 |
| Compound Name | (-)-alpha-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-/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 | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Imperata Cylindrica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all