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Liquidambar styraciflua

PubChem CID: 16133892

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Compound Synonyms Gallotannin, Glycerite, Gallotannic acid, Acid, tannic, FEMA No. 3042, Acide tannique, d'Acide tannique, Tannin from mimosa, Tannin from chestnut, Tannin from quebracho, Caswell No. 819, Liquidambar styraciflua, Tannic acid and tannins, Acacia mollissima tannin, Acide tannique [French], 28F9E0DJY6, Schinopsis lorentzii tannin, Tannic acid [USP:JAN], d'Acide tannique [French], Castanea sativa Mill tannin, Tannic acid (Quercus spp.), UNII-28F9E0DJY6, CCRIS 571, Chestnut tannin, Mimosa tannin, HSDB 831, Quebracho tannin, EINECS 215-753-2, Tannic acid, Tannin, EPA Pesticide Chemical Code 078502, NSC 656273, Hydrolyzable gallotannin, SCHEMBL17432880, LRBQNJMCXXYXIU-QWKBTXIPSA-N
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 778.0
Hydrogen Bond Donor Count 25.0
Pfizer 3 75 Rule False
Scaffold Graph Level CC(CC1CCCC(C(C)CCC2CC(CC(C)C3CCCC(CC(C)C4CCCCC4)C3)C(CC(C)C3CCCC(CC(C)C4CCCCC4)C3)C(CC(C)C3CCCC(CC(C)C4CCCCC4)C3)C2CC(C)C2CCCC(CC(C)C3CCCCC3)C2)C1)C1CCCCC1
Np Classifier Class Depsides
Deep Smiles O=CcccO)ccc6)OC=O)cccO)ccc6)O))O))))))))O)))))O[C@H][C@H]COC=O)cccO)ccc6)OC=O)cccO)ccc6)O))O))))))))O))))))))O[C@@H][C@H][C@@H]6OC=O)cccO)ccc6)OC=O)cccO)ccc6)O))O))))))))O))))))))OC=O)cccO)ccc6)OC=O)cccO)ccc6)O))O))))))))O))))))))OC=O)cccO)ccc6)OC=O)cccO)ccc6)O))O))))))))O
Heavy Atom Count 122.0
Classyfire Class Tannins
Scaffold Graph Node Level OC(OCC1OC(OC(O)C2CCCC(OC(O)C3CCCCC3)C2)C(OC(O)C2CCCC(OC(O)C3CCCCC3)C2)C(OC(O)C2CCCC(OC(O)C3CCCCC3)C2)C1OC(O)C1CCCC(OC(O)C2CCCCC2)C1)C1CCCC(OC(O)C2CCCCC2)C1
Classyfire Subclass Hydrolyzable tannins
Isotope Atom Count 0.0
Molecular Complexity 3570.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 5.0
Iupac Name [2,3-dihydroxy-5-[[(2S,3S,4R,5S,6R)-3,4,5,6-tetrakis[[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy]oxan-2-yl]methoxycarbonyl]phenyl] 3,4,5-trihydroxybenzoate
Prediction Hob 0.0
Veber Rule False
Classyfire Superclass Phenylpropanoids and polyketides
Xlogp 6.2
Gsk 4 400 Rule False
Molecular Formula C76H52O46
Scaffold Graph Node Bond Level O=C(OCC1OC(OC(=O)c2cccc(OC(=O)c3ccccc3)c2)C(OC(=O)c2cccc(OC(=O)c3ccccc3)c2)C(OC(=O)c2cccc(OC(=O)c3ccccc3)c2)C1OC(=O)c1cccc(OC(=O)c2ccccc2)c1)c1cccc(OC(=O)c2ccccc2)c1
Prediction Swissadme 0.0
Inchi Key LRBQNJMCXXYXIU-QWKBTXIPSA-N
Fcsp3 0.0789473684210526
Logs 0.258
Rotatable Bond Count 31.0
Logd 2.183
Synonyms gallotannic acid, gallotannic-acid
Functional Groups cC(=O)OC, cC(=O)O[C@H](C)OC, cO, cOC(c)=O
Compound Name Liquidambar styraciflua
Prediction Hob Swissadme 0.0
Exact Mass 1700.17
Formal Charge 0.0
Monoisotopic Mass 1700.17
Hydrogen Bond Acceptor Count 46.0
Molecular Weight 1701.2
Covalent Unit Count 1.0
Total Atom Stereocenter Count 5.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 False
Esol -12.611411626229515
Inchi InChI=1S/C76H52O46/c77-32-1-22(2-33(78)53(32)92)67(103)113-47-16-27(11-42(87)58(47)97)66(102)112-21-52-63(119-72(108)28-12-43(88)59(98)48(17-28)114-68(104)23-3-34(79)54(93)35(80)4-23)64(120-73(109)29-13-44(89)60(99)49(18-29)115-69(105)24-5-36(81)55(94)37(82)6-24)65(121-74(110)30-14-45(90)61(100)50(19-30)116-70(106)25-7-38(83)56(95)39(84)8-25)76(118-52)122-75(111)31-15-46(91)62(101)51(20-31)117-71(107)26-9-40(85)57(96)41(86)10-26/h1-20,52,63-65,76-101H,21H2/t52-,63-,64+,65-,76+/m0/s1
Smiles C1=C(C=C(C(=C1O)O)O)C(=O)OC2=CC(=CC(=C2O)O)C(=O)OC[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)OC(=O)C4=CC(=C(C(=C4)OC(=O)C5=CC(=C(C(=C5)O)O)O)O)O)OC(=O)C6=CC(=C(C(=C6)OC(=O)C7=CC(=C(C(=C7)O)O)O)O)O)OC(=O)C8=CC(=C(C(=C8)OC(=O)C9=CC(=C(C(=C9)O)O)O)O)O)OC(=O)C1=CC(=C(C(=C1)OC(=O)C1=CC(=C(C(=C1)O)O)O)O)O
Nring 11.0
Np Classifier Biosynthetic Pathway Polyketides
Defined Bond Stereocenter Count 0.0
Egan Rule False
Np Classifier Superclass Aromatic polyketides

  • 1. Outgoing r'ship FOUND_IN to/from Albizia Julibrissin (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Bistorta Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Citrus Wilsonii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Desmodium Styracifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Echinacea Purpurea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Folium Digitalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Gleditsia Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Hibiscus Syriacus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Ilex Pubescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Ilex Rotunda (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Lemna Minor (Plant) Rel Props:Source_db:npass_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Picrorhiza Kurrooa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 13. Outgoing r'ship FOUND_IN to/from Piper Wallichii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 14. Outgoing r'ship FOUND_IN to/from Potentilla Discolor (Plant) Rel Props:Source_db:npass_chem_all
  • 15. Outgoing r'ship FOUND_IN to/from Pteris Multifida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 16. Outgoing r'ship FOUND_IN to/from Quercus Infectoria (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279
  • 17. Outgoing r'ship FOUND_IN to/from Sambucus Williamsii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 18. Outgoing r'ship FOUND_IN to/from Sargentodoxa Cuneata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 19. Outgoing r'ship FOUND_IN to/from Selaginella Tamariscina (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 20. Outgoing r'ship FOUND_IN to/from Swertia Hickinii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 21. Outgoing r'ship FOUND_IN to/from Syzygium Aromaticum (Plant) Rel Props:Reference:ISBN:9788172361150
  • 22. Outgoing r'ship FOUND_IN to/from Thalictrum Foliolosum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 23. Outgoing r'ship FOUND_IN to/from Trachycarpus Fortunei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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