3,4,5,6-Tetradehydrospartein-2-one
PubChem CID: 442938
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| Compound Synonyms | ANAGYRINE, 3,4,5,6-Tetradehydrospartein-2-one, (1S,9R,10R)-7,15-diazatetracyclo[7.7.1.0?,?.0??,??]heptadeca-2,4-dien-6-one, (1S,9R,10R)-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4-dien-6-one, Camoensidine, C10750, CHEBI:2699, CHEMBL2373362, FQEQMASDZFXSJI-WXRRBKDZSA-N, DA-49491 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 23.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC2C3CC4CCCCC4C(C3)CC12 |
| Np Classifier Class | Pyridine alkaloids, Quinolizidine alkaloids |
| Deep Smiles | O=cccccn6C[C@H]C[C@H]6CN[C@@H]6CCCC6 |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Lupin alkaloids |
| Scaffold Graph Node Level | OC1CCCC2C3CC(CN12)C1CCCCN1C3 |
| Classyfire Subclass | Anagyrine-type alkaloids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 440.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Uniprot Id | Q03164, B2RXH2, P00352 |
| Iupac Name | (1S,9R,10R)-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4-dien-6-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Target Id | NPT48, NPT94 |
| Xlogp | 1.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H20N2O |
| Scaffold Graph Node Bond Level | O=c1cccc2n1CC1CC2CN2CCCCC12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FQEQMASDZFXSJI-YNEHKIRRSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6666666666666666 |
| Logs | -1.205 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.585 |
| Synonyms | anagyrine |
| Esol Class | Soluble |
| Functional Groups | CN(C)C, c=O, cn(c)C |
| Compound Name | 3,4,5,6-Tetradehydrospartein-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 244.158 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 244.158 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 244.33 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.2710622666666667 |
| Inchi | InChI=1S/C15H20N2O/c18-15-6-3-5-14-11-8-12(10-17(14)15)13-4-1-2-7-16(13)9-11/h3,5-6,11-13H,1-2,4,7-10H2/t11-,12+,13+/m0/s1 |
| Smiles | C1CCN2C[C@@H]3C[C@@H]([C@H]2C1)CN4C3=CC=CC4=O |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Lysine alkaloids, Nicotinic acid alkaloids |
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FOUND_INto/from Sophora Angustifolia (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Sophora Chrysophylla (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Sophora Davidii (Plant) Rel Props:Reference: - 7. Outgoing r'ship
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FOUND_INto/from Sophora Flavescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Sophora Franchetiana (Plant) Rel Props:Reference: - 10. Outgoing r'ship
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