Integerrenine
PubChem CID: 5281588
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| Compound Synonyms | Integerrenine, C10005, (2S,3R)-2-(dimethylamino)-3-methyl-N-[(3R,4S,7S,10Z)-7-(2-methylpropyl)-5,8-dioxo-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]pentanamide, AC1NQYOJ, CHEBI:5933, Q27106932, (2S,3R)-2-(dimethylamino)-N-[(2Z,6S,9S,10R)-6-isobutyl-5,8-dioxo-10-phenyl-11-oxa-4,7-diazabicyclo[10.2.2]hexadeca-1(14),2,12,15-tetraen-9-yl]-3-methyl-pentanamide |
|---|---|
| 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)CC(C2CCCCC2)CC(C)CC1 |
| Np Classifier Class | Ansa peptide alkaloids |
| Deep Smiles | CC[C@H][C@@H]C=O)N[C@@H]C=O)N[C@@H]CCC)C)))C=O)N/C=CccccO[C@@H]%14cccccc6))))))))cc6))))))))))))))))NC)C)))C |
| Heavy Atom Count | 39.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Scaffold Graph Node Level | OC1CNC(O)CC(C2CCCCC2)OC2CCC(CCN1)CC2 |
| Classyfire Subclass | Amino acids, peptides, and analogues |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 830.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2S,3R)-2-(dimethylamino)-3-methyl-N-[(3R,4S,7S,10Z)-7-(2-methylpropyl)-5,8-dioxo-3-phenyl-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 | 5.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C31H42N4O4 |
| Scaffold Graph Node Bond Level | O=C1CNC(=O)CC(c2ccccc2)Oc2ccc(cc2)C=CN1 |
| Inchi Key | KGRSGRNSVOPQEA-NNQIDPCFSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 8.0 |
| Synonyms | integerrenine |
| Esol Class | Poorly soluble |
| Functional Groups | CN(C)C, CNC(C)=O, c/C=CNC(C)=O, cOC |
| Compound Name | Integerrenine |
| 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 | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C31H42N4O4/c1-7-21(4)27(35(5)6)31(38)34-26-28(23-11-9-8-10-12-23)39-24-15-13-22(14-16-24)17-18-32-29(36)25(19-20(2)3)33-30(26)37/h8-18,20-21,25-28H,7,19H2,1-6H3,(H,32,36)(H,33,37)(H,34,38)/b18-17-/t21-,25+,26+,27+,28-/m1/s1 |
| Smiles | CC[C@@H](C)[C@@H](C(=O)N[C@H]1[C@H](OC2=CC=C(C=C2)/C=C\NC(=O)[C@@H](NC1=O)CC(C)C)C3=CC=CC=C3)N(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 Ziziphus Nummularia (Plant) Rel Props:Reference:ISBN:9788185042084