(3S,10S,13E)-10-butan-2-yl-6-[(2S)-2-(dimethylamino)-3-phenylpropanoyl]-2-oxa-6,9,12-triazatricyclo[13.2.2.03,7]nonadeca-1(18),13,15(19),16-tetraene-8,11-dione
PubChem CID: 101229399
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 91.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCCC2CCC(CC2)CC2CCC(C(C)CCC3CCCCC3)C2C(C)CC1 |
| Np Classifier Class | Ansa peptide alkaloids |
| Deep Smiles | CCC[C@@H]NC=O)C[C@H]CCN5C=O)[C@@H]NC)C))Ccccccc6))))))))))))Occcc/C=CNC%14=O)))))cc6))))))))))))C |
| Heavy Atom Count | 38.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Scaffold Graph Node Level | OC1CNC(O)C2C(CCN2C(O)CCC2CCCCC2)OC2CCC(CCN1)CC2 |
| Classyfire Subclass | Amino acids, peptides, and analogues |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 847.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (3S,10S,13E)-10-butan-2-yl-6-[(2S)-2-(dimethylamino)-3-phenylpropanoyl]-2-oxa-6,9,12-triazatricyclo[13.2.2.03,7]nonadeca-1(18),13,15(19),16-tetraene-8,11-dione |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 4.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H38N4O4 |
| Scaffold Graph Node Bond Level | O=C1CNC(=O)C2C(CCN2C(=O)CCc2ccccc2)Oc2ccc(cc2)C=CN1 |
| Inchi Key | NHZHWPDWUVLKIB-UGIAYBQUSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | lotusine a |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)NC, CN(C)C, CN(C)C(C)=O, c/C=CNC(C)=O, cOC |
| Compound Name | (3S,10S,13E)-10-butan-2-yl-6-[(2S)-2-(dimethylamino)-3-phenylpropanoyl]-2-oxa-6,9,12-triazatricyclo[13.2.2.03,7]nonadeca-1(18),13,15(19),16-tetraene-8,11-dione |
| Exact Mass | 518.289 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 518.289 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 518.6 |
| 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/C30H38N4O4/c1-5-20(2)26-28(35)31-17-15-21-11-13-23(14-12-21)38-25-16-18-34(27(25)29(36)32-26)30(37)24(33(3)4)19-22-9-7-6-8-10-22/h6-15,17,20,24-27H,5,16,18-19H2,1-4H3,(H,31,35)(H,32,36)/b17-15+/t20?,24-,25-,26-,27?/m0/s1 |
| Smiles | CCC(C)[C@H]1C(=O)N/C=C/C2=CC=C(C=C2)O[C@H]3CCN(C3C(=O)N1)C(=O)[C@H](CC4=CC=CC=C4)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 Nelumbo Nucifera (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/5890628