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.

Neotigogenin

PubChem CID: 12304433

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

ℹ️ Click here to know more about the properties
Compound Synonyms Neotigogenin, 25beta-Tigogenin, 470-01-9, (25S)-5alpha-spirostan-3beta-ol, 25S-Tigogenin, (3beta,5alpha,25S)-spirostan-3-ol, NSC 232021, Spirostan-3-ol, (3beta,5alpha,25S)-, (1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-ol, (1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethylspiro(5-oxapentacyclo(10.8.0.02,9.04,8.013,18)icosane-6,2'-oxane)-16-ol, CHEMBL3808706, SCHEMBL15335258, CHEBI:80752, DTXSID60861770, GMBQZIIUCVWOCD-PUHUBZITSA-N, LMST01080019, AKOS015965459, AC-20329, AC-34323, Q27149805
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 38.7
Hydrogen Bond Donor Count 1.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CCC2(CC1)CC1CC3C(CCC4C5CCCCC5CCC43)C1C2
Np Classifier Class Spirostane steroids
Deep Smiles C[C@H]CC[C@@]OC6))O[C@@H][C@H][C@@H]5C))[C@@][C@@H]C5)[C@@H]CC[C@@H][C@][C@H]6CC%10)))C)CC[C@@H]C6)O))))))))))C
Heavy Atom Count 30.0
Classyfire Class Prenol lipids
Description Neotigogenin, also known as (25s)-5alpha-spirostan-3beta-ol or (3beta,5alpha,25s)-spirostan-3-ol, is a member of the class of compounds known as triterpenoids. Triterpenoids are terpene molecules containing six isoprene units. Thus, neotigogenin is considered to be a sterol lipid molecule. Neotigogenin is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). Neotigogenin can be found in fenugreek, garden tomato, and garden tomato (variety), which makes neotigogenin a potential biomarker for the consumption of these food products. .
Scaffold Graph Node Level C1CCC2(CC3C(CC4C3CCC3C5CCCCC5CCC34)O2)OC1
Classyfire Subclass Triterpenoids
Isotope Atom Count 0.0
Molecular Complexity 694.0
Database Name cmaup_ingredients;fooddb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 12.0
Uniprot Id n.a.
Iupac Name (1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-ol
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 6.5
Gsk 4 400 Rule False
Molecular Formula C27H44O3
Scaffold Graph Node Bond Level C1CCC2(CC3C(CC4C3CCC3C5CCCCC5CCC34)O2)OC1
Prediction Swissadme 0.0
Inchi Key GMBQZIIUCVWOCD-PUHUBZITSA-N
Silicos It Class Moderately soluble
Fcsp3 1.0
Logs -5.391
Rotatable Bond Count 0.0
Logd 5.094
Synonyms 25beta-tigogenin, 25β-tigogenin, neotigogenin, tigogenin, neo
Esol Class Poorly soluble
Functional Groups CO, CO[C@@](C)(C)OC
Compound Name Neotigogenin
Prediction Hob Swissadme 0.0
Exact Mass 416.329
Formal Charge 0.0
Monoisotopic Mass 416.329
Hydrogen Bond Acceptor Count 3.0
Molecular Weight 416.6
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 12.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -6.511905200000001
Inchi InChI=1S/C27H44O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27+/m0/s1
Smiles C[C@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O)C)C)C)OC1
Nring 6.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Np Classifier Superclass Steroids

  • 1. Outgoing r'ship FOUND_IN to/from Agave Americana (Plant) Rel Props:Source_db:npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Agave Cantala (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Agave Sisalana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Allium Sativum (Plant) Rel Props:Source_db:fooddb_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Chlorophytum Tuberosum (Plant) Rel Props:Reference:ISBN:9788171360536
  • 6. Outgoing r'ship FOUND_IN to/from Cordyline Australis (Plant) Rel Props:Reference:ISBN:9788172362133
  • 7. Outgoing r'ship FOUND_IN to/from Digitalis Lanata (Plant) Rel Props:Reference:ISBN:9788172361792
  • 8. Outgoing r'ship FOUND_IN to/from Lycopersicon Esculentum (Plant) Rel Props:Reference:ISBN:9780896038776; ISBN:9788172361150
  • 9. Outgoing r'ship FOUND_IN to/from Lycopersicon Lycopersicum (Plant) Rel Props:Reference:ISBN:9788185042084
  • 10. Outgoing r'ship FOUND_IN to/from Salvia Miltiorrhiza (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Smilax China (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/1369385
  • 12. Outgoing r'ship FOUND_IN to/from Smilax Sieboldii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 13. Outgoing r'ship FOUND_IN to/from Solanum Anguivi (Plant) Rel Props:Reference:ISBN:9788172361150
  • 14. Outgoing r'ship FOUND_IN to/from Solanum Melongena (Plant) Rel Props:Reference:ISBN:9788172361150
  • 15. Outgoing r'ship FOUND_IN to/from Tribulus Cistoides (Plant) Rel Props:Reference:ISBN:9788185042145
  • 16. Outgoing r'ship FOUND_IN to/from Tribulus Terrestris (Plant) Rel Props:Reference:ISBN:9788171360536; ISBN:9788185042084; ISBN:9788190648912; Standardization of Single Drugs of Unani Medicine Part - V
  • 17. Outgoing r'ship FOUND_IN to/from Trigonella Foenum-Graecum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 18. Outgoing r'ship FOUND_IN to/from Yucca Aloifolia (Plant) Rel Props:Reference:ISBN:9780387706375
Back to Browse   Back to Home