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.

Liriodendrtachioside

PubChem CID: 44202792

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

ℹ️ Click here to know more about the properties
Compound Synonyms liriodendrtachioside, Liriodendrin, (2R,3S,4R,5R,6S)-2-(4-((3S,3aR,6S,6aR)-6-(3,5-dimethoxy-4-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro(3,4-c)furan-3-yl)-2,6-dimethoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol, (2R,3S,4R,5R,6S)-2-[4-[(3S,3aR,6S,6aR)-6-[3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol, (2S,3R,4S,5S,6R)-2-(4-((3S,3aR,6S,6aR)-6-(3,5-dimethoxy-4-((2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro(3,4-c)furan-3-yl)-2,6-dimethoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol, (2S,3R,4S,5S,6R)-2-[4-[(3S,3aR,6S,6aR)-6-[3,5-dimethoxy-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol, MLS002472897, CHEMBL505393, HMS2205G05, NCGC00247452-01, SMR001397008
Topological Polar Surface Area 254.0
Hydrogen Bond Donor Count 8.0
Heavy Atom Count 52.0
Isotope Atom Count 0.0
Molecular Complexity 1010.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 14.0
Uniprot Id O95149, n.a., P17405, O75496
Iupac Name (2S,3R,4S,5S,6R)-2-[4-[(3S,3aR,6S,6aR)-6-[3,5-dimethoxy-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Prediction Hob 0.0
Xlogp -1.4
Molecular Formula C34H46O18
Prediction Swissadme 0.0
Inchi Key FFDULTAFAQRACT-IHHOVKAUSA-N
Fcsp3 0.6470588235294118
Logs -3.126
Rotatable Bond Count 12.0
Logd 0.013
Compound Name Liriodendrtachioside
Prediction Hob Swissadme 0.0
Exact Mass 742.268
Formal Charge 0.0
Monoisotopic Mass 742.268
Hydrogen Bond Acceptor Count 18.0
Molecular Weight 742.7
Covalent Unit Count 1.0
Total Atom Stereocenter Count 14.0
Total Bond Stereocenter Count 0.0
Esol -2.954258030769234
Inchi InChI=1S/C34H46O18/c1-43-17-5-13(6-18(44-2)31(17)51-33-27(41)25(39)23(37)21(9-35)49-33)29-15-11-48-30(16(15)12-47-29)14-7-19(45-3)32(20(8-14)46-4)52-34-28(42)26(40)24(38)22(10-36)50-34/h5-8,15-16,21-30,33-42H,9-12H2,1-4H3/t15-,16-,21-,22+,23-,24+,25+,26-,27-,28+,29+,30+,33+,34-/m0/s1
Smiles COC1=CC(=CC(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC)[C@@H]3[C@H]4CO[C@@H]([C@H]4CO3)C5=CC(=C(C(=C5)OC)O[C@@H]6[C@H]([C@@H]([C@H]([C@@H](O6)CO)O)O)O)OC
Nring 6.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Chrysanthemum Indicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Chrysanthemum Morifolium (Plant) Rel Props:Source_db:npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Cistanche Deserticola (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Eleutherococcus Senticosus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Eucommia Ulmoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Gentiana Crassicaulis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Gentiana Dahurica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Gentiana Macrophylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Gentiana Straminea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Glycyrrhiza Glabra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Iodes Cirrhosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Kalopanax Septemlobus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 13. Outgoing r'ship FOUND_IN to/from Linaria Vulgaris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 14. Outgoing r'ship FOUND_IN to/from Morus Alba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 15. Outgoing r'ship FOUND_IN to/from Phlomis Brunneogaleata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 16. Outgoing r'ship FOUND_IN to/from Vigna Angularis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 17. Outgoing r'ship FOUND_IN to/from Vigna Umbellata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 18. Outgoing r'ship FOUND_IN to/from Vigna Umbeuata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
Back to Browse   Back to Home