Ephedradine B
PubChem CID: 156055
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Ephedradine B, 71327-57-6, DTXSID80221519, 4H-1,16-Etheno-5,15-(propaniminoethano)furo(3,4-l)(1,5,10)triazacyclohexadecine-4,21-dione, 3,3a,6,7,8,9,10,11,12,13,14,15-dodecahydro-3-(4-hydroxy-3-methoxyphenyl)-, (3R-(3R*,3aR*,15S*))-, (11S,17R,18R)-17-(4-hydroxy-3-methoxyphenyl)-16-oxa-1,6,10,23-tetrazatetracyclo(9.8.6.212,15.014,18)heptacosa-12,14,26-triene-19,24-dione, (11S,17R,18R)-17-(4-hydroxy-3-methoxyphenyl)-16-oxa-1,6,10,23-tetrazatetracyclo[9.8.6.212,15.014,18]heptacosa-12,14,26-triene-19,24-dione, DTXCID60144010 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 112.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCCCC2CCCCCCCCCC(C1)C1CCC3CC(C4CCCCC4)C(C2C)C3C1 |
| Np Classifier Class | Polyamines |
| Deep Smiles | COcccccc6O))))[C@@H]Occ[C@H]5C=O)NCCCCNCCCN[C@H]cc%16)cc%18)))CC=O)NCCC%17 |
| Heavy Atom Count | 38.0 |
| Classyfire Class | 2-arylbenzofuran flavonoids |
| Scaffold Graph Node Level | OC1CC2NCCCNCCCCN(CCCN1)C(O)C1C3CC2CCC3OC1C1CCCCC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 799.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (11S,17R,18R)-17-(4-hydroxy-3-methoxyphenyl)-16-oxa-1,6,10,23-tetrazatetracyclo[9.8.6.212,15.014,18]heptacosa-12,14,26-triene-19,24-dione |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 1.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C29H38N4O5 |
| Scaffold Graph Node Bond Level | O=C1CC2NCCCNCCCCN(CCCN1)C(=O)C1c3cc2ccc3OC1c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OZQWWKNRYQISEO-ZGOJTZKKSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.5172413793103449 |
| Logs | -4.581 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.722 |
| Synonyms | ephedradine-b |
| Esol Class | Moderately soluble |
| Functional Groups | CN(C)C(C)=O, CNC, CNC(C)=O, cO, cOC |
| Compound Name | Ephedradine B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 522.284 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 522.284 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 522.6 |
| 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 |
| Esol | -4.196339010526319 |
| Inchi | InChI=1S/C29H38N4O5/c1-37-25-17-20(6-8-23(25)34)28-27-21-16-19(7-9-24(21)38-28)22-18-26(35)32-13-5-15-33(29(27)36)14-3-2-10-30-11-4-12-31-22/h6-9,16-17,22,27-28,30-31,34H,2-5,10-15,18H2,1H3,(H,32,35)/t22-,27+,28-/m0/s1 |
| Smiles | COC1=C(C=CC(=C1)[C@H]2[C@H]3C4=C(O2)C=CC(=C4)[C@@H]5CC(=O)NCCCN(C3=O)CCCCNCCCN5)O |
| Nring | 4.0 |
| 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 Entada Phaseoloides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Ephedra Equisetina (Plant) Rel Props:Reference:ISBN:9788172362300 - 3. Outgoing r'ship
FOUND_INto/from Ephedra Sinica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all