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.

Vulgarin

PubChem CID: 94253

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

ℹ️ Click here to know more about the properties
Compound Synonyms Vulgarin, 3162-56-9, Barrelin, Tauremisin, Judaicin (eudesmane naphthofuran), Judaicin, Tauremizin, TAUREMIZINE, (3S,3aS,5aR,9R,9aS,9bS)-9-hydroxy-3,5a,9-trimethyl-3,3a,4,5,9a,9b-hexahydrobenzo[g][1]benzofuran-2,6-dione, Judaicin (sesquiterpene), CHEBI:10024, SMR000445685, (3aS,5aR,9R,9aS,9bS)-9-hydroxy-3,5a,9-trimethyl-3a,5,5a,9,9a,9b-hexahydronaphtho[1,2-b]furan-2,6(3H,4H)-dione, MLS000728573, MLS001185447, CHEMBL1422618, DTXSID30928884, HMS2225C10, BBL034028, STK013739, AKOS001483019, Vulgarin, >=90% (LC/MS-ELSD), 3a,5,5a,9,9a,9b-Hexahydro-9-hydroxy-3,5a,9-trimethylnaphtho(1,2-b)furan-2,6(3H,4H)-dione, Eudesm-2-en-12-oic acid, 4,6-alpha-dihydroxy-1-oxo-, gamma-lactone, (11S)-, NCGC00247310-01, NCGC00247310-02, NCGC00247310-03, Naphtho(1,2-b)furan-2,6(3H,4H)-dione, 3a,5,5a,9,9a,9b-hexahydro-9-hydroxy-3,5a,9-trimethyl-, (3S,3aS,5aR,9R,9aS,9bS)-, Naphtho(1,2-b)furan-2,6(3H,4H)-dione, 3a,5,5a,9,9a,9b-hexahydro-9-hydroxy-3,5a,9-trimethyl-, (3S-(3alpha,3aalpha,5abeta,9alpha,9aalpha,9bbeta))-, VS-12384, NS00094007, C09600, Q27108555, (3S,3AS,5AR,9R,9AS,9BS)-9-HYDROXY-3,5A,9-TRIMETHYL-2H,3H,3AH,4H,5H,5AH,6H,9H,9AH,9BH-NAPHTHO[1,2-B]FURAN-2,6-DIONE, 9-HYDROXY-3,5A,9-TRIMETHYL-2H,3H,3AH,4H,5H,5AH,6H,9H,9AH,9BH-NAPHTHO[1,2-B]FURAN-2,6-DIONE
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 63.6
Hydrogen Bond Donor Count 1.0
Pfizer 3 75 Rule False
Scaffold Graph Level CC1CC2CCC3C(C)CCCC3C2C1
Np Classifier Class Eudesmane sesquiterpenoids
Deep Smiles C[C@@H]C=O)O[C@H][C@H]5CC[C@@][C@@H]6[C@]C)O)C=CC6=O))))))C
Heavy Atom Count 19.0
Classyfire Class Prenol lipids
Scaffold Graph Node Level OC1CC2CCC3C(O)CCCC3C2O1
Classyfire Subclass Terpene lactones
Isotope Atom Count 0.0
Molecular Complexity 483.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 6.0
Uniprot Id P46063, Q9F4F7, P04637, Q96QE3, O75496, P63092
Iupac Name (3S,3aS,5aR,9R,9aS,9bS)-9-hydroxy-3,5a,9-trimethyl-3,3a,4,5,9a,9b-hexahydrobenzo[g][1]benzofuran-2,6-dione
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Target Id NPT47
Xlogp 1.2
Gsk 4 400 Rule True
Molecular Formula C15H20O4
Scaffold Graph Node Bond Level O=C1CC2CCC3C(=O)C=CCC3C2O1
Prediction Swissadme 0.0
Inchi Key NGPDZEACIWDCKX-WUDKWMPASA-N
Silicos It Class Soluble
Fcsp3 0.7333333333333333
Logs -3.164
Rotatable Bond Count 0.0
Logd 1.194
Synonyms judaicin, vulgarin
Esol Class Soluble
Functional Groups CC=CC(C)=O, CO, COC(C)=O
Compound Name Vulgarin
Prediction Hob Swissadme 0.0
Exact Mass 264.136
Formal Charge 0.0
Monoisotopic Mass 264.136
Hydrogen Bond Acceptor Count 4.0
Molecular Weight 264.32
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 6.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -2.2662902
Inchi InChI=1S/C15H20O4/c1-8-9-4-6-14(2)10(16)5-7-15(3,18)12(14)11(9)19-13(8)17/h5,7-9,11-12,18H,4,6H2,1-3H3/t8-,9-,11-,12+,14-,15+/m0/s1
Smiles C[C@H]1[C@@H]2CC[C@@]3([C@@H]([C@H]2OC1=O)[C@](C=CC3=O)(C)O)C
Nring 3.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Np Classifier Superclass Sesquiterpenoids

Back to Browse   Back to Home