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Caryachine

PubChem CID: 44575219

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Compound Synonyms Caryachine, CHEMBL480663, BDBM50259678
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 51.2
Hydrogen Bond Donor Count 1.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CC2CC3CC4CC(CC5CCCCC54)C3CC2C1
Np Classifier Class Isoquinoline alkaloids
Deep Smiles COcccC[C@@H]N[C@H]c6cc%10O))))Ccc6ccOCOc5c9)))))))))))C
Heavy Atom Count 24.0
Classyfire Class Pavine alkaloids
Scaffold Graph Node Level C1CCC2C(C1)CC1NC2CC2CC3OCOC3CC21
Isotope Atom Count 0.0
Molecular Complexity 488.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 2.0
Uniprot Id P08908
Iupac Name (1S,12S)-16-methoxy-20-methyl-5,7-dioxa-20-azapentacyclo[10.7.1.02,10.04,8.013,18]icosa-2,4(8),9,13,15,17-hexaen-15-ol
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Alkaloids and derivatives
Target Id NPT92
Xlogp 2.8
Gsk 4 400 Rule True
Molecular Formula C19H19NO4
Scaffold Graph Node Bond Level c1ccc2c(c1)CC1NC2Cc2cc3c(cc21)OCO3
Prediction Swissadme 1.0
Inchi Key TZJNFQHUSMXCIT-GJZGRUSLSA-N
Silicos It Class Moderately soluble
Fcsp3 0.3684210526315789
Logs -2.416
Rotatable Bond Count 1.0
Logd 2.905
Synonyms caryachine
Esol Class Soluble
Functional Groups CN(C)C, c1cOCO1, cO, cOC
Compound Name Caryachine
Prediction Hob Swissadme 1.0
Exact Mass 325.131
Formal Charge 0.0
Monoisotopic Mass 325.131
Hydrogen Bond Acceptor Count 5.0
Molecular Weight 325.4
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 2.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -3.937856800000001
Inchi InChI=1S/C19H19NO4/c1-20-14-4-11-6-18-19(24-9-23-18)8-13(11)15(20)3-10-5-17(22-2)16(21)7-12(10)14/h5-8,14-15,21H,3-4,9H2,1-2H3/t14-,15-/m0/s1
Smiles CN1[C@H]2CC3=CC4=C(C=C3[C@@H]1CC5=CC(=C(C=C25)O)OC)OCO4
Nring 5.0
Np Classifier Biosynthetic Pathway Alkaloids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Np Classifier Superclass Tyrosine alkaloids