alpha-Isolupanine
PubChem CID: 119201
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| Compound Synonyms | alpha-Isolupanine, (+)-alpha-Isolupanine, 486-87-3, 7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-6-one, 11-Isolupanine, Spartein-2-one #, 7,14-Methano-4H,6H-dipyrido[1,2-a:1',2'-e][1,5]diazocin-4-one, dodecahydro-, [7S-(7.alpha.,7a.beta.,14.alpha.,14a.alpha.)]-, D-alpha-Isolupanine perchlorate, CHEMBL2008918, SCHEMBL16270966, DTXSID50871681, JYIJIIVLEOETIQ-UHFFFAOYSA-N, 7,14-Methano-4H,6H-dipyrido[1,2-a:1',2'-e][1,5]diazocin-4-one, dodecahydro-, [7S-(7.alpha.,7a.alpha.,14.alpha.,14a.alpha.)]-, AKOS040734860, FI65779, DA-59341, NCI60_004444, NS00042395, 7,15aDiazatetracyclo[7.7.1.02,7.010,15]heptadecana6aone, Dodecahydro-2H,11H-7,14-methanodipyrido[1,2-a:1',2'-e][1,5]diazocin-11-one, 908836-10-2 |
|---|---|
| Topological Polar Surface Area | 23.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 356.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-6-one |
| Prediction Hob | 1.0 |
| Class | Lupin alkaloids |
| Xlogp | 1.6 |
| Superclass | Alkaloids and derivatives |
| Subclass | Sparteine, lupanine, and related alkaloids |
| Molecular Formula | C15H24N2O |
| Prediction Swissadme | 0.0 |
| Inchi Key | JYIJIIVLEOETIQ-UHFFFAOYSA-N |
| Fcsp3 | 0.9333333333333332 |
| Logs | -1.41 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.51 |
| Synonyms | alpha-Isolupanine, Lupanine, (7R-(7alpha,7abeta,14alpha,14aalpha))-isomer, Lupanine monohydrochloride, (7S-(7alpha,7aalpha,14alpha,14aalpha))-isomer, Lupanine monohydrochloride, (7S-(7alpha,7abeta,14alpha,14aalpha))-isomer, Lupanine monoperchlorate, (7S-(7alpha,7abeta,14alpha,14aalpha))-isomer, Lupanine monohydrobromide, (7S-(7alpha,7abeta,14alpha,14aalpha))-isomer, Lupanine, (7S-(7alpha,7aalpha,14alpha,14abeta))-isomer, Lupanine sulfate (1:1), (7S-(7alpha,7abeta,14alpha,14aalpha))-isomer, Lupanine, (7S-(7alpha,7aalpha,14alpha,14aalpha))-isomer, (+)-a-Isolupanine, (+)-Α-isolupanine |
| Compound Name | alpha-Isolupanine |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 248.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 248.189 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 248.36 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Esol | -2.3752939999999994 |
| Inchi | InChI=1S/C15H24N2O/c18-15-6-3-5-14-11-8-12(10-17(14)15)13-4-1-2-7-16(13)9-11/h11-14H,1-10H2 |
| Smiles | C1CCN2CC3CC(C2C1)CN4C3CCCC4=O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Sparteine, lupanine, and related alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Cytisus Scoparius (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Leontice Robustum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Lupinus Albus (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Sophora Flavescens (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Thermopsis Lanceolata (Plant) Rel Props:Source_db:cmaup_ingredients