Budmunchiamine G
PubChem CID: 15337611
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| Compound Synonyms | budmunchiamine G, CHEMBL469083, 143051-88-1, 1,13-dimethyl-8-tridecyl-1,5,9,13-tetrazacycloheptadecan-6-one |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 47.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCCCCCCCCCCCCCC1 |
| Np Classifier Class | Polyamines |
| Deep Smiles | CCCCCCCCCCCCCCNCCCNC)CCCCNCCCNC=O)C%17))))))C |
| Heavy Atom Count | 33.0 |
| Classyfire Class | Macrolactams |
| Scaffold Graph Node Level | OC1CCNCCCNCCCCNCCCN1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 446.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,13-dimethyl-8-tridecyl-1,5,9,13-tetrazacycloheptadecan-6-one |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 7.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C28H58N4O |
| Scaffold Graph Node Bond Level | O=C1CCNCCCNCCCCNCCCN1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YCWNIHIHFQDYID-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.9642857142857144 |
| Logs | -3.008 |
| Rotatable Bond Count | 12.0 |
| Logd | 3.828 |
| Synonyms | budmunchiamine g |
| Esol Class | Poorly soluble |
| Functional Groups | CN(C)C, CNC, CNC(C)=O |
| Compound Name | Budmunchiamine G |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 466.461 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 466.461 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 466.8 |
| 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 |
| Esol | -6.4844538000000025 |
| Inchi | InChI=1S/C28H58N4O/c1-4-5-6-7-8-9-10-11-12-13-14-19-27-26-28(33)30-21-18-25-32(3)23-16-15-22-31(2)24-17-20-29-27/h27,29H,4-26H2,1-3H3,(H,30,33) |
| Smiles | CCCCCCCCCCCCCC1CC(=O)NCCCN(CCCCN(CCCN1)C)C |
| Nring | 1.0 |
| 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 Albizia Amara (Plant) Rel Props:Reference:ISBN:9788185042145 - 2. Outgoing r'ship
FOUND_INto/from Albizia Gummifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all