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Teuflin

PubChem CID: 13071598

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Compound Synonyms Teuflin, 72541-00-5, Teuchamaedryn A, NSC-258598, 6-epi-Teucvin, 4ZX27K8S4X, (5S,3R)-5-(3-Furyl)-3',4,5,5',5'abeta,7',8',8'aalpha-octahydro-7'alpha-methylspiro[furan-3(2H),6'-[6H]naphtho[1,8-bc]furan]-2,2'(4'H)-dione, AKOS040734459, NS00093848, (3R,5S,5'aS,7'R,8'aR)-5-(3-Furanyl)-3',4,5,5',5'a,7',8',8'a-octahydro-7'-methylspiro[furan-3(2H),6'-[6H]naphtho[1,8-bc]furan]-2,2'(4'H)-dione, Spiro[furan-3(2H),6'-[6H]naphtho[1,8-bc]furan]-2,2'(4'H)-dione, 5-(3-furanyl)-3',4,5,5',5'a,7',8',8'a-octahydro-7'-methyl-, (3R,5S,5'aS,7'R,8'aR)-
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 65.7
Hydrogen Bond Donor Count 0.0
Pfizer 3 75 Rule False
Scaffold Graph Level CC1CC2CCC3(CC(C4CCCC4)CC3C)C3CCCC1C23
Np Classifier Class Colensane and Clerodane diterpenoids
Deep Smiles O=CO[C@H]C=C5CCC[C@@H]6[C@][C@@H]C%10)C))C[C@H]OC5=O)))ccocc5
Heavy Atom Count 24.0
Classyfire Class Lactones
Scaffold Graph Node Level OC1OC2CCC3(CC(C4CCOC4)OC3O)C3CCCC1C23
Classyfire Subclass Gamma butyrolactones
Isotope Atom Count 0.0
Molecular Complexity 638.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 5.0
Iupac Name (1R,5'S,8S,9R,10R)-5'-(furan-3-yl)-10-methylspiro[2-oxatricyclo[6.3.1.04,12]dodec-4(12)-ene-9,3'-oxolane]-2',3-dione
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Organoheterocyclic compounds
Xlogp 2.3
Gsk 4 400 Rule True
Molecular Formula C19H20O5
Scaffold Graph Node Bond Level O=C1OC2CCC3(CC(c4ccoc4)OC3=O)C3CCCC1=C23
Prediction Swissadme 1.0
Inchi Key XJRMFKRYVTYFPN-NQFCYCSRSA-N
Silicos It Class Moderately soluble
Fcsp3 0.5789473684210527
Logs -3.999
Rotatable Bond Count 1.0
Logd 3.367
Synonyms teuflin
Esol Class Soluble
Functional Groups CC1=C(C)COC1=O, COC(C)=O, coc
Compound Name Teuflin
Prediction Hob Swissadme 1.0
Exact Mass 328.131
Formal Charge 0.0
Monoisotopic Mass 328.131
Hydrogen Bond Acceptor Count 5.0
Molecular Weight 328.4
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 5.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -3.425623466666668
Inchi InChI=1S/C19H20O5/c1-10-7-14-16-12(17(20)23-14)3-2-4-13(16)19(10)8-15(24-18(19)21)11-5-6-22-9-11/h5-6,9-10,13-15H,2-4,7-8H2,1H3/t10-,13+,14-,15+,19-/m1/s1
Smiles C[C@@H]1C[C@@H]2C3=C(CCC[C@@H]3[C@@]14C[C@H](OC4=O)C5=COC=C5)C(=O)O2
Nring 5.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Np Classifier Superclass Diterpenoids