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.

Swertiamarin

PubChem CID: 442435

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

Compound Synonyms Swertiamarin, 17388-39-5, Swertiamarine, Swertiamaroside, SWERTAMARIN, UNII-4038595T7Y, MFCD07783984, BRN 0055278, Swertimarine, MLS002473253, CHEBI:9370, CHEMBL456138, (3S,4R,4aR)-4-ethenyl-4a-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5,6-tetrahydropyrano[3,4-c]pyran-8-one, 4038595T7Y, DTXSID50169676, 4-19-00-02723 (Beilstein Handbook Reference), 1H,3H-Pyrano[3,4-c]pyran-1-one, 5-ethenyl-6-(beta-D-glucopyranosyloxy)-4,4a,5,6-tetrahydro-4a-hydroxy-, (4aR,5R,6S)-, iridiod monoterpenoid, (4aR,5R,6S)-4a-Hydroxy-6-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-5-vinyl-4,4a,5,6-tetrahydropyrano[3,4-c]pyran-1(3H)-one, 1H,3H-Pyrano(3,4-c)pyran-1-one, 5-ethenyl-6-(beta-d-glucopyranosyloxy)-4,4a,5,6-tetrahydro-4a-hydroxy-, (4aR,5R,6S)-, 1H,3H-Pyrano(3,4-c)pyran-1-one, 5-ethenyl-6-(beta-D-glucopyranosyloxy)-4,4a,5,6-tetrahydro-4a-hydroxy-, (4aR-(4aalpha,5beta,6alpha))-, AC1L9CTK, Swertiamarin (Standard), SWERTIAMARIN [MI], SureCN422560, SCHEMBL422560, SWERTIAMARIN [WHO-DD], MEGxp0_000871, DTXCID5092167, ACon1_000546, HY-N0807R, Swertiamarin, analytical standard, HEYZWPRKKUGDCR-QBXMEVCASA-N, HMS2205K13, HY-N0807, s3927, AKOS015965365, AC-8039, CCG-268346, MS10475, Swertiamarin, >=95% (LC/MS-ELSD), NCGC00168975-01, NCGC00168975-03, (3S,4R,4aR)-4a-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-4-vinyl-3,4,5,6-tetrahydropyrano[3,4-c]pyran-8-one, BS-16249, SMR001397340, CS-0009812, C09800, BRD-K15387485-001-01-1, Q27108363, F0001-0632, 1H,3H-PYRANO(3,4-C)PYRAN-1-ONE, 5-ETHENYL-6-(.BETA.-D-GLUCOPYRANOSYLOXY)-4,4A,5,6-TETRAHYDRO-4A-HYDROXY-, (4AR,5R,6S)-
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 155.0
Hydrogen Bond Donor Count 5.0
Pfizer 3 75 Rule True
Scaffold Graph Level CC1CCCC2CC(CC3CCCCC3)CCC12
Np Classifier Class Secoiridoid monoterpenoids
Deep Smiles C=C[C@H][C@@H]OC=C[C@@]6O)CCOC6=O)))))))))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O
Heavy Atom Count 26.0
Classyfire Class Organooxygen compounds
Scaffold Graph Node Level OC1OCCC2CC(OC3CCCCO3)OCC21
Classyfire Subclass Carbohydrates and carbohydrate conjugates
Isotope Atom Count 0.0
Molecular Complexity 592.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 8.0
Uniprot Id O75496
Iupac Name (3S,4R,4aR)-4-ethenyl-4a-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5,6-tetrahydropyrano[3,4-c]pyran-8-one
Prediction Hob 0.0
Veber Rule False
Classyfire Superclass Organic oxygen compounds
Xlogp -2.0
Gsk 4 400 Rule True
Molecular Formula C16H22O10
Scaffold Graph Node Bond Level O=C1OCCC2CC(OC3CCCCO3)OC=C12
Prediction Swissadme 0.0
Inchi Key HEYZWPRKKUGDCR-QBXMEVCASA-N
Silicos It Class Soluble
Fcsp3 0.6875
Logs -2.013
Rotatable Bond Count 4.0
Logd -0.771
Synonyms swertiamarin
Esol Class Very soluble
Functional Groups C=CC, CO, COC(=O)C1=CO[C@@H](O[C@@H](C)OC)CC1
Compound Name Swertiamarin
Prediction Hob Swissadme 0.0
Exact Mass 374.121
Formal Charge 0.0
Monoisotopic Mass 374.121
Hydrogen Bond Acceptor Count 10.0
Molecular Weight 374.34
Gi Absorption False
Covalent Unit Count 1.0
Total Atom Stereocenter Count 8.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -0.6369204000000004
Inchi InChI=1S/C16H22O10/c1-2-7-14(24-6-8-13(21)23-4-3-16(7,8)22)26-15-12(20)11(19)10(18)9(5-17)25-15/h2,6-7,9-12,14-15,17-20,22H,1,3-5H2/t7-,9+,10+,11-,12+,14-,15-,16+/m0/s1
Smiles C=C[C@H]1[C@@H](OC=C2[C@]1(CCOC2=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
Nring 3.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule False
Np Classifier Superclass Monoterpenoids