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Bergenin

PubChem CID: 66065

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Compound Synonyms bergenin, 477-90-7, Cuscutin, Bengenin, Bergenin [JAN], Yanbaicaisu, Bergeninum, L84RBE4IDC, MFCD00133120, Bergenin (JAN), Corylopsin, CHEBI:69499, BERGENIN [MI], BERGENINUM [CHP], BERGENIN [WHO-DD], NSC 661749, NSC-661749, NSC-757796, (2R,3S,4S,4aR,10bS)-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one, (2R,3S,4S,4aR,10bS)-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-3,4,4a,10b-tetrahydropyrano[3,2-c]isochromen-6(2H)-one, DTXSID4048141, NSC 757796, Pyrano[3,2-c][2]benzopyran-6(2H)-one,3,4,4a,10b-tetrahydro-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-, (2R,3S,4S,4aR,10bS)-, 3,4,4a,10b-Tetrahydro-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxypyrano(3,2-c)(2)benzopyran-6(H)-one, 4-Methoxy-2-(tetrahydro-3,4,5-trihydroxy-6-(hydroxymethyl)pyran-2-yl)alpha-resorcylic acid gamma lactone, PYRANO(3,2-C)(2)BENZOPYRAN-6(2H)-ONE, 3,4,4A,10B-TETRAHYDRO-3,4,8,10-TETRAHYDROXY-2-(HYDROXYMETHYL)-9-METHOXY-(2R,3S,4S,4AR,10BS)-, Pyrano[3,2-c][2]benzopyran-6(2H)-one, 3,4,4a,10b-tetrahydro-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-, (2R,3S,4S,4aR,10bS)-, SR-01000789834, UNII-L84RBE4IDC, NSC661749, Copylopsin,(S), Bergenin, Cuscutin, (2R,3S,4S,4aR,10bS)-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-2,3,4,4a-tetrahydropyrano[3,2-c]isochromen-6(10bH)-one, (2R,3S,4S,4aR,10bS)-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-3,4,4a,10b-tetrahydro-2H-pyrano(3,2-c)isochromen-6-one, (-)-Bergenin, Bergenin (Cuscutin), Bergenin (Standard), BERGENIN [INCI], Bergenin, analytical standard, MLS001213180, SCHEMBL893721, CHEMBL273019, DTXCID0028113, HY-N0017R, HMS2876J03, 3,4,8,10-Tetrahydroxy-2-(hydroxymethyl)-9-methoxy-3,4,4a,10b-tetrahydropyrano[3,2-c]isochromen-6(2H)-one, ALBB-030788, HY-N0017, BDBM50349518, s2270, AKOS015896565, Bergenin, >=95% (LC/MS-ELSD), CCG-208553, CS-4946, FB09451, NCGC00346587-01, NCGC00346587-02, NCGC00346587-16, AS-16137, SMR000542844, B4349, NS00127066, SW219117-1, C09919, D01040, EN300-19651064, Q4891580, SR-01000789834-5, SR-01000789834-6, BRD-K04176066-001-08-3, Z2037317034, (2R,3S,4S,4aR,10bS)-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-3 ,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one, Cuscutin, (2S,4R,5S,6S,7R)-5,6,12,14-tetrahydroxy-4-(hydroxymethyl)-13-methoxy-3,8-dioxatricyclo[8.4.0.0,2,7]tetradeca-1(10),11,13-trien-9-one, 803-760-9
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 146.0
Hydrogen Bond Donor Count 5.0
Pfizer 3 75 Rule True
Scaffold Graph Level CC1CC2CCCCC2C2CCCCC12
Np Classifier Class Isocoumarins
Deep Smiles OC[C@H]O[C@@H][C@@H][C@H][C@@H]6O))O))OC=O)cc6cO)ccc6)O))OC
Heavy Atom Count 23.0
Classyfire Class Benzene and substituted derivatives
Scaffold Graph Node Level OC1OC2CCCOC2C2CCCCC12
Classyfire Subclass Benzoic acids and derivatives
Isotope Atom Count 0.0
Molecular Complexity 458.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 5.0
Uniprot Id n.a., P02769, P83916, P63092, O42275, P81908, Q9Y6L6, Q9NPD5, O42713, P05231, P01375, P0DTD1
Iupac Name (2R,3S,4S,4aR,10bS)-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one
Prediction Hob 0.0
Veber Rule False
Classyfire Superclass Benzenoids
Target Id NPT516
Xlogp -1.0
Gsk 4 400 Rule True
Molecular Formula C14H16O9
Scaffold Graph Node Bond Level O=C1OC2CCCOC2c2ccccc21
Prediction Swissadme 0.0
Inchi Key YWJXCIXBAKGUKZ-HJJNZUOJSA-N
Silicos It Class Soluble
Fcsp3 0.5
Logs -1.505
Rotatable Bond Count 2.0
Logd -0.167
Synonyms 3β,14β,16α,17β-tetrahydroxypregn-5-en-20-one (bergenin), bergenin, berginin, corylopsin, cuscutin, vakerin
Esol Class Very soluble
Functional Groups CO, COC, cC(=O)OC, cO, cOC
Compound Name Bergenin
Prediction Hob Swissadme 0.0
Exact Mass 328.079
Formal Charge 0.0
Monoisotopic Mass 328.079
Hydrogen Bond Acceptor Count 9.0
Molecular Weight 328.27
Gi Absorption False
Covalent Unit Count 1.0
Total Atom Stereocenter Count 5.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -1.3252360782608699
Inchi InChI=1S/C14H16O9/c1-21-11-5(16)2-4-7(9(11)18)12-13(23-14(4)20)10(19)8(17)6(3-15)22-12/h2,6,8,10,12-13,15-19H,3H2,1H3/t6-,8-,10+,12+,13-/m1/s1
Smiles COC1=C(C=C2C(=C1O)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)OC2=O)O
Nring 3.0
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 0.0
Egan Rule False
Np Classifier Superclass Coumarins