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Veraguensin

PubChem CID: 443026

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Compound Synonyms Veraguensin, 19950-55-1, Veraguensine, (+)-Veraguensin, CHEBI:69669, (2S,3S,4S,5R)-2,5-bis(3,4-dimethoxyphenyl)-3,4-dimethyloxolane, C10892, AC1L9DW5, ZINC17836230, SureCN9425732, SCHEMBL9425732, CHEMBL4102990, DTXSID90332044, HY-N5023, (2R,3S,4S,5S)-2,5-bis(3,4-dimethoxyphenyl)-3,4-dimethyloxolane, AKOS037514975, AC-34844, DA-68560, MS-26012, CS-0032090, G14631, Q27138010
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 46.2
Hydrogen Bond Donor Count 0.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CCC(C2CCC(C3CCCCC3)C2)CC1
Np Classifier Class Furanoid lignans
Deep Smiles COcccccc6OC)))))[C@@H]O[C@@H][C@H][C@@H]5C))C))cccccc6)OC)))OC
Heavy Atom Count 27.0
Classyfire Class Furanoid lignans
Scaffold Graph Node Level C1CCC(C2CCC(C3CCCCC3)O2)CC1
Classyfire Subclass Tetrahydrofuran lignans
Isotope Atom Count 0.0
Molecular Complexity 418.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 4.0
Iupac Name (2S,3S,4S,5R)-2,5-bis(3,4-dimethoxyphenyl)-3,4-dimethyloxolane
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Lignans, neolignans and related compounds
Xlogp 4.4
Gsk 4 400 Rule False
Molecular Formula C22H28O5
Scaffold Graph Node Bond Level c1ccc(C2CCC(c3ccccc3)O2)cc1
Prediction Swissadme 1.0
Inchi Key JLJAVUZBHSLLJL-GKHNXXNSSA-N
Silicos It Class Poorly soluble
Fcsp3 0.4545454545454545
Logs -4.956
Rotatable Bond Count 6.0
Logd 3.814
Synonyms (+)-veraguensin, veraguensin
Esol Class Moderately soluble
Functional Groups COC, cOC
Compound Name Veraguensin
Prediction Hob Swissadme 1.0
Exact Mass 372.194
Formal Charge 0.0
Monoisotopic Mass 372.194
Hydrogen Bond Acceptor Count 5.0
Molecular Weight 372.5
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 4.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -4.841547088888889
Inchi InChI=1S/C22H28O5/c1-13-14(2)22(16-8-10-18(24-4)20(12-16)26-6)27-21(13)15-7-9-17(23-3)19(11-15)25-5/h7-14,21-22H,1-6H3/t13-,14-,21-,22+/m0/s1
Smiles C[C@H]1[C@@H]([C@H](O[C@H]1C2=CC(=C(C=C2)OC)OC)C3=CC(=C(C=C3)OC)OC)C
Nring 3.0
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Np Classifier Superclass Lignans