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.

Negundoin B

PubChem CID: 46229718

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

ℹ️ Click here to know more about the properties
Compound Synonyms NEGUNDOIN B, (2E)-2-((3S,4aS,7R,8R,8aS)-3-acetyloxy-4,4,7,8a-tetramethylspiro(2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane)-2'-ylidene)acetic acid, (2E)-2-[(3S,4aS,7R,8R,8aS)-3-acetyloxy-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-ylidene]acetic acid, CHEMBL599971
Topological Polar Surface Area 72.8
Hydrogen Bond Donor Count 1.0
Heavy Atom Count 26.0
Isotope Atom Count 0.0
Molecular Complexity 636.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 5.0
Iupac Name (2E)-2-[(3S,4aS,7R,8R,8aS)-3-acetyloxy-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-ylidene]acetic acid
Prediction Hob 0.0
Xlogp 4.3
Molecular Formula C21H32O5
Prediction Swissadme 1.0
Inchi Key LLSQOJBRINBUMN-ATCRVXQASA-N
Fcsp3 0.8095238095238095
Logs -3.694
Rotatable Bond Count 3.0
Logd 2.326
Compound Name Negundoin B
Prediction Hob Swissadme 0.0
Exact Mass 364.225
Formal Charge 0.0
Monoisotopic Mass 364.225
Hydrogen Bond Acceptor Count 5.0
Molecular Weight 364.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 5.0
Total Bond Stereocenter Count 1.0
Esol -4.610788400000001
Inchi InChI=1S/C21H32O5/c1-13-6-7-16-19(3,4)17(25-14(2)22)9-10-20(16,5)21(13)11-8-15(26-21)12-18(23)24/h12-13,16-17H,6-11H2,1-5H3,(H,23,24)/b15-12+/t13-,16+,17+,20+,21-/m1/s1
Smiles C[C@@H]1CC[C@@H]2[C@@]([C@@]13CC/C(=C\C(=O)O)/O3)(CC[C@@H](C2(C)C)OC(=O)C)C
Nring 3.0
Defined Bond Stereocenter Count 1.0

  • 1. Outgoing r'ship FOUND_IN to/from Acer Negundo (Plant) Rel Props:Reference:
  • 2. Outgoing r'ship FOUND_IN to/from Vitex Altissima (Plant) Rel Props:Reference:
  • 3. Outgoing r'ship FOUND_IN to/from Vitex Glabrata (Plant) Rel Props:Reference:
  • 4. Outgoing r'ship FOUND_IN to/from Vitex Leucoxylon (Plant) Rel Props:Reference:
  • 5. Outgoing r'ship FOUND_IN to/from Vitex Limonifolia (Plant) Rel Props:Reference:
  • 6. Outgoing r'ship FOUND_IN to/from Vitex Lucens (Plant) Rel Props:Reference:
  • 7. Outgoing r'ship FOUND_IN to/from Vitex Madiensis (Plant) Rel Props:Reference:
  • 8. Outgoing r'ship FOUND_IN to/from Vitex Megapotamica (Plant) Rel Props:Reference:
  • 9. Outgoing r'ship FOUND_IN to/from Vitex Negundo (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Vitex Paniculata (Plant) Rel Props:Reference:
  • 11. Outgoing r'ship FOUND_IN to/from Vitex Peduncularis (Plant) Rel Props:Reference:
  • 12. Outgoing r'ship FOUND_IN to/from Vitex Pinnata (Plant) Rel Props:Reference:
  • 13. Outgoing r'ship FOUND_IN to/from Vitex Quinata (Plant) Rel Props:Reference:
  • 14. Outgoing r'ship FOUND_IN to/from Vitex Rotundifolia (Plant) Rel Props:Reference:
  • 15. Outgoing r'ship FOUND_IN to/from Vitex Trifolia (Plant) Rel Props:Reference:
Back to Browse   Back to Home