13-Cis-cinnamoyloxylupanine
PubChem CID: 91748135
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| Compound Synonyms | 13-Cis-cinnamoyloxylupanine, PUFYZCKVLOYPHL-CILGEJBISA-N |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 49.9 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CCC1CCCCC1)CC1CCC2CC3CC(CC4C(C)CCCC34)C2C1 |
| Np Classifier Class | Quinolizidine alkaloids |
| Deep Smiles | O=COCCCN[C@H]C6)CCCC6)[C@H]NC6)C=O)CCC6)))))))))))))))/C=Ccccccc6 |
| Heavy Atom Count | 29.0 |
| Classyfire Class | Lupin alkaloids |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)OC1CCN2CC3CC(CN4C(O)CCCC34)C2C1 |
| Classyfire Subclass | Sparteine, lupanine, and related alkaloids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 657.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(2R,10S)-14-oxo-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-4-yl] (Z)-3-phenylprop-2-enoate |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 3.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C24H30N2O3 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)OC1CCN2CC3CC(CN4C(=O)CCCC34)C2C1 |
| Inchi Key | PUFYZCKVLOYPHL-CILGEJBISA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | 13-cis-cinnamoyloxylupanine |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)N(C)C, CN(C)C, c/C=CC(=O)OC |
| Compound Name | 13-Cis-cinnamoyloxylupanine |
| Exact Mass | 394.226 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 394.226 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 394.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C24H30N2O3/c27-23-8-4-7-21-18-13-19(16-26(21)23)22-14-20(11-12-25(22)15-18)29-24(28)10-9-17-5-2-1-3-6-17/h1-3,5-6,9-10,18-22H,4,7-8,11-16H2/b10-9-/t18?,19?,20?,21-,22+/m0/s1 |
| Smiles | C1C[C@H]2C3CC(CN2C(=O)C1)[C@H]4CC(CCN4C3)OC(=O)/C=C\C5=CC=CC=C5 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Lysine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Lupinus Angustifolius (Plant) Rel Props:Reference:ISBN:9788172362461 - 2. Outgoing r'ship
FOUND_INto/from Lupinus Mutabilis (Plant) Rel Props:Reference:ISBN:9788172362461