Calpurnine
PubChem CID: 165547
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| Compound Synonyms | Calpurnine, 6874-80-2, Oroboidine, 13-hydroxy-lupanine-2-pyrrole-carbonic acid, Hoe 933, [(1S,2S,4S,9S,10R)-14-oxo-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-4-yl] 1H-pyrrole-2-carboxylate, 13-hydroxylupanine-2-pyrrolecarbonic Acid, HOE-933, 13-Hydroxylupanine-2-pyrrolecarboxylic acid ester, (2S-(2alpha,7beta,7abeta,14beta,14aalpha))-1H-Pyrrole-2-carboxylic acid, dodecahydro-11-oxo-7,14-methano-2H,6H-dipyrido(1,2-a:1',2'-e)(1,5)diazocin-2-yl ester, 1H-Pyrrole-2-carboxylic acid, dodecahydro-11-oxo-7,14-methano-2H,6H-dipyrido(1,2-alpha:1',2'-e)(1,5)diazocin-2-yl ester, (2S-(2-alpha,7-beta,7a-beta,14-beta,14a-alpha))-, InChI=1/C20H27N3O3/c24-19-5-1-4-17-13-9-14(12-23(17)19)18-10-15(6-8-22(18)11-13)26-20(25)16-3-2-7-21-16/h2-3,7,13-15,17-18,21H,1,4-6,8-12H2/t13?,14?,15-,17-,18-/m0/s |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 65.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CC1CCC2CC3CC(CC4C(C)CCCC34)C2C1)C1CCCC1 |
| Np Classifier Class | Quinolizidine alkaloids |
| Deep Smiles | O=CCCC[C@H]N6C[C@@H]C[C@H]6CN[C@H]6C[C@H]CC6))OC=O)cccc[nH]5 |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Lupin alkaloids |
| Scaffold Graph Node Level | OC(OC1CCN2CC3CC(CN4C(O)CCCC34)C2C1)C1CCCN1 |
| Classyfire Subclass | Sparteine, lupanine, and related alkaloids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 583.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(1S,2S,4S,9S,10R)-14-oxo-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-4-yl] 1H-pyrrole-2-carboxylate |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 2.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H27N3O3 |
| Scaffold Graph Node Bond Level | O=C(OC1CCN2CC3CC(CN4C(=O)CCCC34)C2C1)c1ccc[nH]1 |
| Inchi Key | YFRYJFMFQOBOSY-YDRHNJASSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | calpurnine, oroboidine |
| Esol Class | Soluble |
| Functional Groups | CC(=O)N(C)C, CN(C)C, cC(=O)OC, c[nH]c |
| Compound Name | Calpurnine |
| Exact Mass | 357.205 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 357.205 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 357.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H27N3O3/c24-19-5-1-4-17-13-9-14(12-23(17)19)18-10-15(6-8-22(18)11-13)26-20(25)16-3-2-7-21-16/h2-3,7,13-15,17-18,21H,1,4-6,8-12H2/t13-,14-,15-,17+,18-/m0/s1 |
| Smiles | C1C[C@@H]2[C@H]3C[C@@H](CN2C(=O)C1)[C@@H]4C[C@H](CCN4C3)OC(=O)C5=CC=CN5 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Lysine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Calpurnia Aurea (Plant) Rel Props:Reference:ISBN:9788172360481