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Swertianolin

PubChem CID: 5281662

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Compound Synonyms Swertianolin, 23445-00-3, Bellidifolin-8-O-glucoside, CHEBI:65478, 5,8-Dihydroxy-3-methoxyxanthone-1-O-glucoside, 1,5-dihydroxy-3-methoxy-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyxanthen-9-one, 4,8-dihydroxy-6-methoxy-9-oxo-9H-xanthen-1-yl beta-D-glucopyranoside, 1,5-Dihydroxy-3-methoxy-8-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyxanthen-9-one, 8-(?-D-Glucopyranosyloxy)-1,5-dihydroxy-3-methoxy-9H-xanthen-9-one, Bellidifolin 8-O-?-D-Glucopyranoside, Bellidifolin-8-O-glucoside, , Swertianolin (Standard), CHEMBL468396, HY-N2192R, DTXSID90946100, 4H4L9C479F, HY-N2192, BDBM50611867, AKOS032945993, Bellidifolin 8-O-beta-D-glucopyranoside, AC-34164, DA-67867, MS-27815, CS-0019500, AA-504/21125003, Q27104931, 4,8-Dihydroxy-6-methoxy-9-oxo-9H-xanthen-1-yl hexopyranoside, 8-(beta-D-Glucopyranosyloxy)-1,5-dihydroxy-3-methoxy-9H-xanthen-9-one, 9H-Xanthen-9-one, 8-(beta-D-glucopyranosyloxy)-1,5-dihydroxy-3-methoxy-(9CI)
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 175.0
Hydrogen Bond Donor Count 6.0
Pfizer 3 75 Rule True
Scaffold Graph Level CC1C2CCCCC2CC2CCCC(CC3CCCCC3)C21
Np Classifier Class Plant xanthones
Deep Smiles OC[C@H]O[C@@H]Occcccc6c=O)cco6)cccc6O)))OC)))))))))O))))))[C@@H][C@H][C@@H]6O))O))O
Heavy Atom Count 31.0
Classyfire Class Benzopyrans
Scaffold Graph Node Level OC1C2CCCCC2OC2CCCC(OC3CCCCO3)C21
Classyfire Subclass 1-benzopyrans
Isotope Atom Count 0.0
Molecular Complexity 647.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 5.0
Uniprot Id P22303, P21397, P27338
Iupac Name 1,5-dihydroxy-3-methoxy-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyxanthen-9-one
Prediction Hob 0.0
Veber Rule False
Classyfire Superclass Organoheterocyclic compounds
Xlogp 0.6
Gsk 4 400 Rule False
Molecular Formula C20H20O11
Scaffold Graph Node Bond Level O=c1c2ccccc2oc2cccc(OC3CCCCO3)c12
Prediction Swissadme 0.0
Inchi Key XMVBNLMKPMPWAX-DIKOWXHZSA-N
Silicos It Class Soluble
Fcsp3 0.35
Logs -3.781
Rotatable Bond Count 4.0
Logd 0.347
Synonyms bellidifolin-8-o-glucoside, swertianolin
Esol Class Soluble
Functional Groups CO, c=O, cO, cOC, cO[C@@H](C)OC, coc
Compound Name Swertianolin
Prediction Hob Swissadme 0.0
Exact Mass 436.101
Formal Charge 0.0
Monoisotopic Mass 436.101
Hydrogen Bond Acceptor Count 11.0
Molecular Weight 436.4
Gi Absorption False
Covalent Unit Count 1.0
Total Atom Stereocenter Count 5.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 False
Esol -3.3464813483870968
Inchi InChI=1S/C20H20O11/c1-28-7-4-9(23)13-11(5-7)29-19-8(22)2-3-10(14(19)16(13)25)30-20-18(27)17(26)15(24)12(6-21)31-20/h2-5,12,15,17-18,20-24,26-27H,6H2,1H3/t12-,15-,17+,18-,20-/m1/s1
Smiles COC1=CC(=C2C(=C1)OC3=C(C=CC(=C3C2=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O
Nring 4.0
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 0.0
Egan Rule False
Np Classifier Superclass Xanthones

  • 1. Outgoing r'ship FOUND_IN to/from Aconitum Karakolicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Chamaecyparis Lawsoniana (Plant) Rel Props:Source_db:npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Coriaria Myrtifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Gentiana Germanica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Gentiana Lutea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Gentiana Ramosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Kydia Calycina (Plant) Rel Props:Source_db:npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Pteris Multifida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Rhodiola Heterodonta (Plant) Rel Props:Source_db:npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Stillingia Sylvatica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Swertia Angustifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Swertia Bimaculata (Plant) Rel Props:Source_db:npass_chem_all
  • 13. Outgoing r'ship FOUND_IN to/from Swertia Calycina (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 14. Outgoing r'ship FOUND_IN to/from Swertia Chirata (Plant) Rel Props:Source_db:npass_chem_all
  • 15. Outgoing r'ship FOUND_IN to/from Swertia Ciliata (Plant) Rel Props:Reference:ISBN:9788185042084
  • 16. Outgoing r'ship FOUND_IN to/from Swertia Cincta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 17. Outgoing r'ship FOUND_IN to/from Swertia Fasciculata (Plant) Rel Props:Source_db:npass_chem_all
  • 18. Outgoing r'ship FOUND_IN to/from Swertia Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 19. Outgoing r'ship FOUND_IN to/from Swertia Kouitchensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 20. Outgoing r'ship FOUND_IN to/from Swertia Macrosperma (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 21. Outgoing r'ship FOUND_IN to/from Swertia Nervosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 22. Outgoing r'ship FOUND_IN to/from Swertia Perennis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 23. Outgoing r'ship FOUND_IN to/from Swertia Pubescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 24. Outgoing r'ship FOUND_IN to/from Swertia Punctata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 25. Outgoing r'ship FOUND_IN to/from Swertia Punicea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 26. Outgoing r'ship FOUND_IN to/from Swertia Purpurascens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 27. Outgoing r'ship FOUND_IN to/from Swietenia Mahagoni (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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