Frangufoline
PubChem CID: 11731186
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| Compound Synonyms | Frangufoline, (2S)-2-(dimethylamino)-N-[(3S,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]-3-phenylpropanamide, 19526-09-1, (2S)-2-(dimethylamino)-N-((3S,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)-3-phenylpropanamide, CHEMBL465983, DTXSID201317919, AKOS040751867, HY-119637, CS-0077189 |
|---|---|
| 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(CC2)CCC(CC(C)CCC2CCCCC2)C(C)CC1 |
| Np Classifier Class | Ansa peptide alkaloids |
| Deep Smiles | CCC[C@@H]NC=O)[C@@H]NC=O)[C@@H]NC)C))Ccccccc6))))))))))[C@@H]Occcc/C=CNC%14=O)))))cc6)))))))CC)C))))))))C |
| Heavy Atom Count | 39.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Scaffold Graph Node Level | OC1CNC(O)C(NC(O)CCC2CCCCC2)COC2CCC(CCN1)CC2 |
| Classyfire Subclass | Amino acids, peptides, and analogues |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 828.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Uniprot Id | n.a. |
| Iupac Name | (2S)-2-(dimethylamino)-N-[(3S,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]-3-phenylpropanamide |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 5.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C31H42N4O4 |
| Scaffold Graph Node Bond Level | O=C1CNC(=O)C(NC(=O)CCc2ccccc2)COc2ccc(cc2)C=CN1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | TVUQUDJOLFMOKT-SPZUWTHGSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.4516129032258064 |
| Rotatable Bond Count | 8.0 |
| Synonyms | frangufoline |
| Esol Class | Poorly soluble |
| Functional Groups | CN(C)C, CNC(C)=O, c/C=CNC(C)=O, cOC |
| Compound Name | Frangufoline |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 534.321 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 534.321 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 534.7 |
| 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 |
| Esol | -6.905738507692308 |
| Inchi | InChI=1S/C31H42N4O4/c1-20(2)18-25-29(36)32-17-16-22-12-14-24(15-13-22)39-28(21(3)4)27(31(38)33-25)34-30(37)26(35(5)6)19-23-10-8-7-9-11-23/h7-17,20-21,25-28H,18-19H2,1-6H3,(H,32,36)(H,33,38)(H,34,37)/b17-16-/t25-,26-,27-,28-/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](CC3=CC=CC=C3)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 Citrus Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Melochia Corchorifolia (Plant) Rel Props:Reference:ISBN:9788172362461 - 3. Outgoing r'ship
FOUND_INto/from Ziziphus Jujuba (Plant) Rel Props:Reference:ISBN:9788185042084; ISBN:9788185042138 - 4. Outgoing r'ship
FOUND_INto/from Ziziphus Mauritiana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Ziziphus Nummularia (Plant) Rel Props:Reference:ISBN:9788185042138