Pithecolobine
PubChem CID: 442870
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| Compound Synonyms | Pithecolobine, 8-nonyl-1,5,9,13-tetrazacycloheptadecan-6-one, 22368-82-7, C10611, AC1L9DJQ, SureCN6315456, CHEBI:8253, SCHEMBL6315456, DTXSID20331984, Q27108016 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 65.2 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCCCCCCCCCCCCCC1 |
| Np Classifier Class | Polyamines |
| Deep Smiles | CCCCCCCCCCNCCCNCCCCNCCCNC=O)C%17 |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Macrolactams |
| Scaffold Graph Node Level | OC1CCNCCCNCCCCNCCCN1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 338.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 8-nonyl-1,5,9,13-tetrazacycloheptadecan-6-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 4.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C22H46N4O |
| Scaffold Graph Node Bond Level | O=C1CCNCCCNCCCCNCCCN1 |
| Inchi Key | QEGMJRQKNQFEEZ-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 8.0 |
| Synonyms | pithecolobine |
| Esol Class | Moderately soluble |
| Functional Groups | CNC, CNC(C)=O |
| Compound Name | Pithecolobine |
| Exact Mass | 382.367 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 382.367 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 382.6 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C22H46N4O/c1-2-3-4-5-6-7-8-13-21-20-22(27)26-19-12-17-24-15-10-9-14-23-16-11-18-25-21/h21,23-25H,2-20H2,1H3,(H,26,27) |
| Smiles | CCCCCCCCCC1CC(=O)NCCCNCCCCNCCCN1 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Ornithine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Pithecellobium Monadelphum (Plant) Rel Props:Reference:ISBN:9780387706375