Hasubanonine
PubChem CID: 442246
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| Compound Synonyms | Hasubanonine, 1805-85-2, hasbanonine, UNII-9TLC4WA6XC, 9TLC4WA6XC, (-)-Hasubanonine, MLS002473203, CHEBI:5629, 7,8-Didehydro-3,4,7,8-tetramethoxy-17-methylhasubanan-6-one, Hasubanan-6-one, 7,8-didehydro-3,4,7,8-tetramethoxy-17-methyl-, (1S,10S)-3,4,11,12-tetramethoxy-17-methyl-17-azatetracyclo[8.4.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one, AC1L9CHH, O-METHYLAKNADININE, HASUBANONINE [MI], SureCN518671, SCHEMBL518671, CHEMBL1724728, DTXSID50170969, HMS2225B14, HMS3328J03, SMR001397292, C09459, Q5680713 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 57.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC23CCCC2(C1)C1CCCCC1CC3 |
| Np Classifier Class | Hasubanan alkaloids, Isoquinoline alkaloids |
| Deep Smiles | COC=COC))[C@][C@]CC6=O)))CCN5C))))ccCC6))cccc6OC)))OC |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Hasubanan alkaloids |
| Scaffold Graph Node Level | OC1CCC23CCC4CCCCC4C2(CCN3)C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 648.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1S,10S)-3,4,11,12-tetramethoxy-17-methyl-17-azatetracyclo[8.4.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 2.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C21H27NO5 |
| Scaffold Graph Node Bond Level | O=C1C=CC23CCc4ccccc4C2(CCN3)C1 |
| Inchi Key | DXUSNRCTWFHYFS-LEWJYISDSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | hasubanonine |
| Esol Class | Soluble |
| Functional Groups | CN(C)C, COC(C)=C(OC)C(C)=O, cOC |
| Compound Name | Hasubanonine |
| Exact Mass | 373.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 373.189 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 373.4 |
| 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 |
| Inchi | InChI=1S/C21H27NO5/c1-22-11-10-20-12-14(23)17(25-3)19(27-5)21(20,22)9-8-13-6-7-15(24-2)18(26-4)16(13)20/h6-7H,8-12H2,1-5H3/t20-,21+/m0/s1 |
| Smiles | CN1CC[C@@]23[C@@]1(CCC4=C2C(=C(C=C4)OC)OC)C(=C(C(=O)C3)OC)OC |
| 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 Stephania Elegans (Plant) Rel Props:Reference:ISBN:9788185042114 - 2. Outgoing r'ship
FOUND_INto/from Stephania Japonica (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279