Ephedradine c
PubChem CID: 558490
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| Compound Synonyms | Ephedradine c, ROGWZMZVDLVUGM-UHFFFAOYSA-N |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 101.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCCC2CCCCCCCCCC(C1)C1CCC3CC(C4CCCCC4)C(C2C)C3C1 |
| Np Classifier Class | Polyamines |
| Deep Smiles | COcccccc6OC)))))COccC5C=O)NCCCCNCCCNCcc%16)cc%18)))CC=O)NCCC%17 |
| Heavy Atom Count | 39.0 |
| Classyfire Class | 2-arylbenzofuran flavonoids |
| Scaffold Graph Node Level | OC1CC2NCCCNCCCCN(CCCN1)C(O)C1C3CC2CCC3OC1C1CCCCC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 814.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 17-(3,4-dimethoxyphenyl)-16-oxa-1,6,10,23-tetrazatetracyclo[9.8.6.212,15.014,18]heptacosa-12,14,26-triene-19,24-dione |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 1.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H40N4O5 |
| Scaffold Graph Node Bond Level | O=C1CC2NCCCNCCCCN(CCCN1)C(=O)C1c3cc2ccc3OC1c1ccccc1 |
| Inchi Key | ROGWZMZVDLVUGM-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | ephedradine-c |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)N(C)C, CNC, CNC(C)=O, cOC |
| Compound Name | Ephedradine c |
| Exact Mass | 536.3 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 536.3 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 536.7 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C30H40N4O5/c1-37-25-10-8-21(18-26(25)38-2)29-28-22-17-20(7-9-24(22)39-29)23-19-27(35)33-14-6-16-34(30(28)36)15-4-3-11-31-12-5-13-32-23/h7-10,17-18,23,28-29,31-32H,3-6,11-16,19H2,1-2H3,(H,33,35) |
| Smiles | COC1=C(C=C(C=C1)C2C3C4=C(O2)C=CC(=C4)C5CC(=O)NCCCN(C3=O)CCCCNCCCN5)OC |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Ornithine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Ephedra Equisetina (Plant) Rel Props:Reference:ISBN:9788172362300 - 2. Outgoing r'ship
FOUND_INto/from Ephedra Sinica (Plant) Rel Props:Reference:ISBN:9788172362300