Franganine
PubChem CID: 45270592
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| Compound Synonyms | franganine, Franganin, Daechuine S4, 19526-08-0, (2S)-2-(dimethylamino)-4-methyl-N-[(3R,4S,7S,10Z)-7-(2-methylpropyl)-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]pentanamide, Pentanamide, 2-(dimethylamino)-4-methyl-N-((3S,4S,7S,10Z)-3-(1-methylethyl)-7-(2-methylpropyl)-5,8-dioxo-2-oxa-6,9-diazabicyclo(10.2.2)hexadeca-10,12,14,15-tetraen-4-yl)-, (2S)-, (2S)-2-(dimethylamino)-4-methyl-N-((3R,4S,7S,10Z)-7-(2-methylpropyl)-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo(10.2.2)hexadeca-1(14),10,12,15-tetraen-4-yl)pentanamide, CHEMBL550031 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 99.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC2CCC(CCCC(C)CC1)CC2 |
| Np Classifier Class | Ansa peptide alkaloids |
| Deep Smiles | CCC[C@@H]NC=O)[C@@H]NC=O)[C@@H]NC)C))CCC)C))))))[C@H]Occcc/C=CNC%14=O)))))cc6)))))))CC)C))))))))C |
| Heavy Atom Count | 36.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Scaffold Graph Node Level | OC1CCOC2CCC(CCNC(O)CN1)CC2 |
| Classyfire Subclass | Amino acids, peptides, and analogues |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 757.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (2S)-2-(dimethylamino)-4-methyl-N-[(3R,4S,7S,10Z)-7-(2-methylpropyl)-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]pentanamide |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 5.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C28H44N4O4 |
| Scaffold Graph Node Bond Level | O=C1CNC(=O)CCOc2ccc(cc2)C=CN1 |
| Inchi Key | NZSLQDJARYZBJR-GANKZJCUSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 8.0 |
| Synonyms | franganine |
| Esol Class | Moderately soluble |
| Functional Groups | CN(C)C, CNC(C)=O, c/C=CNC(C)=O, cOC |
| Compound Name | Franganine |
| Exact Mass | 500.336 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 500.336 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 500.7 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C28H44N4O4/c1-17(2)15-22-26(33)29-14-13-20-9-11-21(12-10-20)36-25(19(5)6)24(28(35)30-22)31-27(34)23(32(7)8)16-18(3)4/h9-14,17-19,22-25H,15-16H2,1-8H3,(H,29,33)(H,30,35)(H,31,34)/b14-13-/t22-,23-,24-,25+/m0/s1 |
| Smiles | CC(C)C[C@H]1C(=O)N/C=C\C2=CC=C(C=C2)O[C@@H]([C@@H](C(=O)N1)NC(=O)[C@H](CC(C)C)N(C)C)C(C)C |
| Np Classifier Biosynthetic Pathway | Alkaloids, Amino acids and Peptides |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Peptide alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Melochia Corchorifolia (Plant) Rel Props:Reference:ISBN:9788172362461