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Isoguaiacin

PubChem CID: 10314441

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Compound Synonyms isoguaiacin, 78341-26-1, (-)-isoguaiacin, F803X9JE3W, UNII-F803X9JE3W, CHEBI:68174, (6R,7R,8R)-5,6,7,8-Tetrahydro-8-(4-hydroxy-3-methoxyphenyl)-3-methoxy-6,7-dimethyl-2-naphthalenol, (6R,7R,8R)-8-(4-hydroxy-3-methoxyphenyl)-3-methoxy-6,7-dimethyl-5,6,7,8-tetrahydronaphthalen-2-ol, 2-Naphthalenol, 5,6,7,8-tetrahydro-8-(4-hydroxy-3-methoxyphenyl)-3-methoxy-6,7-dimethyl-, (6R-(6alpha,7alpha,8beta))-, CHEMBL482239, HY-N11935, DA-54424, CS-0890030, G89101, Q27136666, 2-NAPHTHALENOL, 5,6,7,8-TETRAHYDRO-8-(4-HYDROXY-3-METHOXYPHENYL)-3-METHOXY-6,7-DIMETHYL-, (6R-(6.ALPHA.,7.ALPHA.,8.BETA.))-
Topological Polar Surface Area 58.9
Hydrogen Bond Donor Count 2.0
Heavy Atom Count 24.0
Isotope Atom Count 0.0
Molecular Complexity 414.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 3.0
Uniprot Id n.a.
Iupac Name (6R,7R,8R)-8-(4-hydroxy-3-methoxyphenyl)-3-methoxy-6,7-dimethyl-5,6,7,8-tetrahydronaphthalen-2-ol
Prediction Hob 1.0
Xlogp 4.5
Molecular Formula C20H24O4
Prediction Swissadme 1.0
Inchi Key TZAAYUCUPIYQBR-FKANQGBASA-N
Fcsp3 0.4
Logs -4.108
Rotatable Bond Count 3.0
Logd 4.22
Compound Name Isoguaiacin
Prediction Hob Swissadme 1.0
Exact Mass 328.167
Formal Charge 0.0
Monoisotopic Mass 328.167
Hydrogen Bond Acceptor Count 4.0
Molecular Weight 328.4
Covalent Unit Count 1.0
Total Atom Stereocenter Count 3.0
Total Bond Stereocenter Count 0.0
Esol -4.8768296
Inchi InChI=1S/C20H24O4/c1-11-7-14-9-19(24-4)17(22)10-15(14)20(12(11)2)13-5-6-16(21)18(8-13)23-3/h5-6,8-12,20-22H,7H2,1-4H3/t11-,12-,20-/m1/s1
Smiles C[C@@H]1CC2=CC(=C(C=C2[C@H]([C@@H]1C)C3=CC(=C(C=C3)O)OC)O)OC
Nring 3.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Cacalia Robusta (Plant) Rel Props:Reference:
  • 2. Outgoing r'ship FOUND_IN to/from Cinchona Robusta (Plant) Rel Props:Reference:
  • 3. Outgoing r'ship FOUND_IN to/from Derris Robusta (Plant) Rel Props:Reference:
  • 4. Outgoing r'ship FOUND_IN to/from Embelia Robusta (Plant) Rel Props:Reference:
  • 5. Outgoing r'ship FOUND_IN to/from Eria Robusta (Plant) Rel Props:Reference:
  • 6. Outgoing r'ship FOUND_IN to/from Eucalyptus Robusta (Plant) Rel Props:Reference:
  • 7. Outgoing r'ship FOUND_IN to/from Grevillea Robusta (Plant) Rel Props:Reference:
  • 8. Outgoing r'ship FOUND_IN to/from Leea Robusta (Plant) Rel Props:Reference:
  • 9. Outgoing r'ship FOUND_IN to/from Machilus Gamblei (Plant) Rel Props:Reference:
  • 10. Outgoing r'ship FOUND_IN to/from Machilus Glaucescens (Plant) Rel Props:Reference:
  • 11. Outgoing r'ship FOUND_IN to/from Machilus Japonica (Plant) Rel Props:Reference:
  • 12. Outgoing r'ship FOUND_IN to/from Machilus Macrantha (Plant) Rel Props:Reference:
  • 13. Outgoing r'ship FOUND_IN to/from Machilus Odoratissima (Plant) Rel Props:Reference:
  • 14. Outgoing r'ship FOUND_IN to/from Machilus Robusta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 15. Outgoing r'ship FOUND_IN to/from Machilus Thunbergii (Plant) Rel Props:Reference:
  • 16. Outgoing r'ship FOUND_IN to/from Machilus Zuihoensis (Plant) Rel Props:Reference:
  • 17. Outgoing r'ship FOUND_IN to/from Shorea Robusta (Plant) Rel Props:Reference:
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