(13Z)-10-butan-2-yl-6-[2-(dimethylamino)-3-(1H-indol-3-yl)propanoyl]-16-methoxy-2-oxa-6,9,12-triazatricyclo[13.3.1.03,7]nonadeca-1(19),13,15,17-tetraene-8,11-dione
PubChem CID: 101426140
Connections displayed (default: 10).
Loading graph...
| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 116.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC2CCCC(C2)CC2CCC(C(C)CCC3CCC4CCCCC43)C2C(C)CC1 |
| Np Classifier Class | Ansa peptide alkaloids |
| Deep Smiles | CCCCNC=O)CCCCN5C=O)CNC)C))Ccc[nH]cc5cccc6)))))))))))))))Occc/C=CNC%13=O)))))cOC))cc6))))))))))))C |
| Heavy Atom Count | 43.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Scaffold Graph Node Level | OC1CNC(O)C2C(CCN2C(O)CCC2CNC3CCCCC23)OC2CCCC(CCN1)C2 |
| Classyfire Subclass | Amino acids, peptides, and analogues |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1020.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (13Z)-10-butan-2-yl-6-[2-(dimethylamino)-3-(1H-indol-3-yl)propanoyl]-16-methoxy-2-oxa-6,9,12-triazatricyclo[13.3.1.03,7]nonadeca-1(19),13,15,17-tetraene-8,11-dione |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 4.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C33H41N5O5 |
| Scaffold Graph Node Bond Level | O=C1CNC(=O)C2C(CCN2C(=O)CCc2c[nH]c3ccccc23)Oc2cccc(c2)C=CN1 |
| Inchi Key | ZBSVQPVKCVFMBL-SQFISAMPSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | nummularine r |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)N(C)C, CN(C)C, CNC(C)=O, c/C=C/NC(C)=O, cOC, c[nH]c |
| Compound Name | (13Z)-10-butan-2-yl-6-[2-(dimethylamino)-3-(1H-indol-3-yl)propanoyl]-16-methoxy-2-oxa-6,9,12-triazatricyclo[13.3.1.03,7]nonadeca-1(19),13,15,17-tetraene-8,11-dione |
| Exact Mass | 587.311 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 587.311 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 587.7 |
| 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/C33H41N5O5/c1-6-20(2)29-31(39)34-15-13-21-17-23(11-12-27(21)42-5)43-28-14-16-38(30(28)32(40)36-29)33(41)26(37(3)4)18-22-19-35-25-10-8-7-9-24(22)25/h7-13,15,17,19-20,26,28-30,35H,6,14,16,18H2,1-5H3,(H,34,39)(H,36,40)/b15-13- |
| Smiles | CCC(C)C1C(=O)N/C=C\C2=C(C=CC(=C2)OC3CCN(C3C(=O)N1)C(=O)C(CC4=CNC5=CC=CC=C54)N(C)C)OC |
| 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:9788185042138