Dehydrocarpaine II
PubChem CID: 131750992
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| Compound Synonyms | Dehydrocarpaine II, CHEBI:169208, 12,13,25,26-Tetradehydrocarpaine, 9CI, 13,26-dimethyl-2,15-dioxa-12,25-diazatricyclo[22.2.2.211,14]triaconta-12,25-diene-3,16-dione |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 77.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCCCCCC2CCC(CC2)CC(C)CCCCCCCC2CCC(CC2)C1 |
| Np Classifier Class | Lactones |
| Deep Smiles | O=CCCCCCCCCCCCC=N6)C))OC=O)CCCCCCCCCCCO%26)C=N6)C |
| Heavy Atom Count | 34.0 |
| Classyfire Class | Macrolides and analogues |
| Description | Alkaloid from the leaves of Carica papaya (papaya). Dehydrocarpaine II is found in papaya and fruits. |
| Scaffold Graph Node Level | OC1CCCCCCCC2CCC(CN2)OC(O)CCCCCCCC2CCC(CN2)O1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 657.0 |
| Database Name | fooddb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 13,26-dimethyl-2,15-dioxa-12,25-diazatricyclo[22.2.2.211,14]triaconta-12,25-diene-3,16-dione |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 5.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C28H46N2O4 |
| Scaffold Graph Node Bond Level | O=C1CCCCCCCC2CCC(C=N2)OC(=O)CCCCCCCC2CCC(C=N2)O1 |
| Inchi Key | OEDAQCLCHGASNH-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | 12,13,25,26-Tetradehydrocarpaine, 9CI, Dehydrocarpaine II, dehydrocarpaine ii |
| Esol Class | Poorly soluble |
| Functional Groups | CN=C(C)C, COC(C)=O |
| Compound Name | Dehydrocarpaine II |
| Exact Mass | 474.346 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 474.346 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 474.7 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C28H46N2O4/c1-21-25-19-17-23(29-21)13-9-5-3-8-12-16-28(32)34-26-20-18-24(30-22(26)2)14-10-6-4-7-11-15-27(31)33-25/h23-26H,3-20H2,1-2H3 |
| Smiles | CC1=NC2CCCCCCCC(=O)OC3CCC(CCCCCCCC(=O)OC1CC2)N=C3C |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Fatty esters |
- 1. Outgoing r'ship
FOUND_INto/from Carica Papaya (Plant) Rel Props:Source_db:fooddb_chem_all