Ekeberginine
PubChem CID: 10379640
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| Compound Synonyms | ekeberginine, CHEMBL517075, 1-methoxy-4-(3-methylbut-2-enyl)-9H-carbazole-3-carbaldehyde |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 42.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CC1CCCCC12 |
| Np Classifier Class | Carbazole alkaloids |
| Deep Smiles | O=CcccOC))ccc6CC=CC)C)))))cccccc6[nH]9 |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Indoles and derivatives |
| Scaffold Graph Node Level | C1CCC2C(C1)NC1CCCCC12 |
| Classyfire Subclass | Carbazoles |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 429.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-methoxy-4-(3-methylbut-2-enyl)-9H-carbazole-3-carbaldehyde |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 4.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C19H19NO2 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)[nH]c1ccccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KMKDRUSOTGFBJU-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.2105263157894736 |
| Logs | -5.446 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.979 |
| Synonyms | ekeberginine |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)C, cC=O, cOC, c[nH]c |
| Compound Name | Ekeberginine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 293.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 293.142 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 293.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.824641927272727 |
| Inchi | InChI=1S/C19H19NO2/c1-12(2)8-9-14-13(11-21)10-17(22-3)19-18(14)15-6-4-5-7-16(15)20-19/h4-8,10-11,20H,9H2,1-3H3 |
| Smiles | CC(=CCC1=C2C3=CC=CC=C3NC2=C(C=C1C=O)OC)C |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tryptophan alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Clausena Anisata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all