(13Z)-4-[2-(dimethylamino)-3-(1H-indol-3-yl)propanoyl]-16-methoxy-10-(2-methylpropyl)-2-oxa-4,9,12-triazatricyclo[13.3.1.03,7]nonadeca-1(19),13,15,17-tetraene-8,11-dione
PubChem CID: 23305282
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| 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 | CC(CCC1CCC2CCCCC21)C1CCC2CCCCCCCC3CCCC(C3)CC21 |
| Np Classifier Class | Ansa peptide alkaloids |
| Deep Smiles | COcccccc6/C=CN=CO)CCCC)C)))N=CCCO%13)NCC5))C=O)CNC)C))Ccc[nH]cc5cccc6)))))))))))))))O |
| Heavy Atom Count | 43.0 |
| Classyfire Class | Peptidomimetics |
| Scaffold Graph Node Level | OC(CCC1CNC2CCCCC12)N1CCC2CNCCNCCC3CCCC(C3)OC21 |
| Classyfire Subclass | Hybrid peptides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1020.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (13Z)-4-[2-(dimethylamino)-3-(1H-indol-3-yl)propanoyl]-16-methoxy-10-(2-methylpropyl)-2-oxa-4,9,12-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=C(CCc1c[nH]c2ccccc12)N1CCC2C=NCC=NC=Cc3cccc(c3)OC21 |
| Inchi Key | LKAZEMIPQBVLHK-OWBHPGMISA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | sativanine e |
| Esol Class | Poorly soluble |
| Functional Groups | CN(C)C, CN=C(C)O, c/C=CN=C(C)O, cOC, cOC(C)N(C)C(C)=O, c[nH]c |
| Compound Name | (13Z)-4-[2-(dimethylamino)-3-(1H-indol-3-yl)propanoyl]-16-methoxy-10-(2-methylpropyl)-2-oxa-4,9,12-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 | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C33H41N5O5/c1-20(2)16-27-31(40)34-14-12-21-17-23(10-11-29(21)42-5)43-33-25(30(39)36-27)13-15-38(33)32(41)28(37(3)4)18-22-19-35-26-9-7-6-8-24(22)26/h6-12,14,17,19-20,25,27-28,33,35H,13,15-16,18H2,1-5H3,(H,34,40)(H,36,39)/b14-12- |
| Smiles | CC(C)CC1C(=O)N/C=C\C2=C(C=CC(=C2)OC3C(CCN3C(=O)C(CC4=CNC5=CC=CC=C54)N(C)C)C(=O)N1)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 Jujuba (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9788185042138