This website is for informational and educational purposes only. Please do not self-medicate; contact a medical professional for advice before administration. This website is for informational and educational purposes only. Please do not self-medicate; contact a medical professional for advice before administration.

N-Acetyldehydroanonaine

PubChem CID: 5315739

Connections displayed (default: 10).
Loading graph...

Compound Synonyms N-Acetyldehydroanonaine, DTXSID601144281, 132646-11-8, 1-(5,6-Dihydro-7H-benzo[g]-1,3-benzodioxolo[6,5,4-de]quinolin-7-yl)ethanone, 1-{3,5-dioxa-11-azapentacyclo[10.7.1.0^{2,6}.0^{8,20}.0^{14,19}]icosa-1,6,8(20),12,14,16,18-heptaen-11-yl}ethan-1-one
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 38.8
Hydrogen Bond Donor Count 0.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CCC2C(C1)CC1CCCC3CC4CCCC4C2C13
Np Classifier Class Aporphine alkaloids, Isoquinoline alkaloids
Deep Smiles CC=O)NCCccc6ccccccc6c%10ccc%14)OCO5
Heavy Atom Count 23.0
Classyfire Class Aporphines
Description Alkaloid from root bark of Zanthoxylum simulans (Szechuan pepper). N-Acetyldehydroanonaine is found in herbs and spices and fruits.
Scaffold Graph Node Level C1CCC2C(C1)CC1NCCC3CC4OCOC4C2C31
Isotope Atom Count 0.0
Molecular Complexity 495.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name 1-(3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,12,14,16,18-heptaen-11-yl)ethanone
Prediction Hob 1.0
Class Aporphines
Veber Rule True
Classyfire Superclass Alkaloids and derivatives
Xlogp 3.6
Superclass Alkaloids and derivatives
Gsk 4 400 Rule True
Molecular Formula C19H15NO3
Scaffold Graph Node Bond Level c1ccc2c(c1)cc1c3c(cc4c(c32)OCO4)CCN1
Prediction Swissadme 0.0
Inchi Key FNUSCCFSHRMQQM-UHFFFAOYSA-N
Silicos It Class Moderately soluble
Fcsp3 0.2105263157894736
Logs -6.976
Rotatable Bond Count 0.0
State Solid
Logd 3.149
Synonyms N-Acetyldehydroanonaine, n-acetyldehydroanonaine
Esol Class Moderately soluble
Functional Groups c1cOCO1, cN(C)C(C)=O
Compound Name N-Acetyldehydroanonaine
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 305.105
Formal Charge 0.0
Monoisotopic Mass 305.105
Hydrogen Bond Acceptor Count 3.0
Molecular Weight 305.3
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 0.0
Molecular Framework Aromatic heteropolycyclic compounds
Lipinski Rule Of 5 True
Esol -4.4043993826086965
Inchi InChI=1S/C19H15NO3/c1-11(21)20-7-6-13-9-16-19(23-10-22-16)18-14-5-3-2-4-12(14)8-15(20)17(13)18/h2-5,8-9H,6-7,10H2,1H3
Smiles CC(=O)N1CCC2=CC3=C(C4=C2C1=CC5=CC=CC=C54)OCO3
Nring 5.0
Np Classifier Biosynthetic Pathway Alkaloids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Taxonomy Direct Parent Aporphines
Np Classifier Superclass Tyrosine alkaloids