Smilagenin
PubChem CID: 91439
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Smilagenin, 126-18-1, Isosarsapogenin, (25R)-5beta-Spirostan-3beta-ol, Isosarsasapogenin, Esmilagenin, Cogane, Smilagenin [INN], (25R)-Spirostan-3beta-ol, Spirostan-3-ol, (3beta,5beta,25R)-, GQE3Q7YMVZ, UNII-GQE3Q7YMVZ, SMILAGENIN [MI], PYM50028, EINECS 204-775-8, NSC 93747, NSC-93747, PYM 50028, AI3-44895, (25R)-Spirostan-3.beta.-ol, CHEBI:28933, 5beta-Spirostan-3beta-ol, (25R)-, 5.beta.-Spirostan-3.beta.-ol, (25R)-, (25R)-5.BETA.-SPIROSTAN-3.BETA.-OL, (1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-ol, epi-Sarsasapogenin, esmilagenina, smilagenine, smilageninum, (1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18R)-5',7,9,13-tetramethylspiro(5-oxapentacyclo(10.8.0.02,9.04,8.013,18)icosane-6,2'-oxane)-16-ol, (2S,4S,5'S,7S,8R,9S,13S,16S,18R)-5',7,9,13-tetramethylspiro(5-oxapentacyclo(10.8.0.02,9.04,8.013,18)icosane-6,2'-oxane)-16-ol, (2S,4S,5'S,7S,8R,9S,13S,16S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-ol, Spirostan-3-ol, (3.beta.,5.beta.,25R)-, SCHEMBL180194, (25R)-5b-Spirostan-3b-ol, CHEMBL4465923, GMBQZIIUCVWOCD-UQHLGXRBSA-N, DTXSID301026551, Spirostan-3-ol,5.beta.,25R)-, NSC93747, 5beta-Spirostan-3beta (25R)--ol, LMST01080005, (3beta,5beta,25R)-spirostan-3-ol, 5beta -Spirostan-3beta (25R)--ol, AKOS040758636, DB05450, FS65169, SMP1_000275, MS-27265, sarsasapogenin, (3beta,5beta,25R)-isomer, 5beta-Spirostan-3beta-ol, (25R)-(8CI), HY-106353, 5beta-Spirostan-3beta-ol, (25R)- (8CI), CS-0025639, NS00079192, C08913, F82136, Spirostan-3-ol, (3beta,5beta,25R)-(9CI), Spirostan-3-ol, (3beta,5beta,25R)- (9CI), (3.BETA.,5.BETA.,25R)-SPIROSTAN-3-OL, Q27103971 |
|---|---|
| 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 | Constituent of Jamaica sarsaparilla (Smilax ornata). Smilagenin is found in herbs and spices and fenugreek. |
| 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;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18R)-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 |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 6.5 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Triterpenoids |
| 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-UQHLGXRBSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 1.0 |
| Logs | -5.948 |
| Rotatable Bond Count | 0.0 |
| State | Solid |
| Logd | 5.129 |
| Synonyms | (25R)-5beta-Spirostan-3beta-ol, (25R)-Spirostan-3beta-ol, 5&beta, -Spirostan-3&beta, -ol, (25R)-, 5beta -Spirostan-3beta (25R)--ol, 5beta-Spirostan-3beta-ol, (25R)- (8CI), Isosarsapogenin, Isosarsasapogenin, Smilagenin, Spirostan-3-ol, (3beta,5beta,25R)- (9CI), (25R)-5b-Spirostan-3b-ol, (25R)-5Β-spirostan-3β-ol, Epi-sarsasapogenin, Epismilagenin, Sarsaponin, Sarsasapogenin, Sarsasapogenin, (3beta,5alpha,25R)-isomer, Sarsasapogenin, (3beta,5alpha,25S)-isomer, Sarsasapogenin, (3beta,5beta)-isomer, Sarsasapogenin, (3beta,5beta,25R)-isomer, Sarsasapogenin, (3beta,5beta,25S)-isomer, Tigogenin, 5beta-Spirostan-3beta-ol, (25R)- (8ci), Spirostan-3-ol, (3beta,5beta,25R)- (9ci), smilagenin |
| Esol Class | Poorly soluble |
| Functional Groups | CO, CO[C@@](C)(C)OC |
| Compound Name | Smilagenin |
| Kingdom | Organic compounds |
| 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 |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| 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-/m1/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 |
| Taxonomy Direct Parent | Triterpenoids |
| Np Classifier Superclass | Steroids |
- 1. Outgoing r'ship
FOUND_INto/from Alisma Plantago (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Alisma Plantago-Aquatica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Ambrosia Cumanensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Amomum Zambesiacum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Anemarrhena Asphodeloides (Plant) Rel Props:Reference:ISBN:9788185042145 - 6. Outgoing r'ship
FOUND_INto/from Angostura Granulosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Artemisia Aucheri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Buckiella Undulata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Cassia Dentata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Cornus Capitata (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788185042053 - 11. Outgoing r'ship
FOUND_INto/from Dioscorea Cirrhosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Echinops Bannaticus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Euonymus Pendulus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Euphorbia Lamprocarpa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Ferula Transiliensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Fraxinus Angustifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Genista Hystrix (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 18. Outgoing r'ship
FOUND_INto/from Gypsophila Patrini (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 19. Outgoing r'ship
FOUND_INto/from Helichrysum Anomalum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 20. Outgoing r'ship
FOUND_INto/from Hippomane Mancinella (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 21. Outgoing r'ship
FOUND_INto/from Isatis Costata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 22. Outgoing r'ship
FOUND_INto/from Licaria Mahuba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 23. Outgoing r'ship
FOUND_INto/from Machilus Thunbergii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 24. Outgoing r'ship
FOUND_INto/from Prunus Sibirica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 25. Outgoing r'ship
FOUND_INto/from Psoralea Acaulis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 26. Outgoing r'ship
FOUND_INto/from Rhododendron Ponticum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 27. Outgoing r'ship
FOUND_INto/from Schefflera Bodinieri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 28. Outgoing r'ship
FOUND_INto/from Senecio Roseus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 29. Outgoing r'ship
FOUND_INto/from Smilax Aristolochiifolia (Plant) Rel Props:Reference:ISBN:9780387706375; The Unani Pharmacopoeia of India Part-1 Volume-6 - 30. Outgoing r'ship
FOUND_INto/from Smilax China (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 31. Outgoing r'ship
FOUND_INto/from Smilax Glabra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 32. Outgoing r'ship
FOUND_INto/from Speranskia Tuberculata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 33. Outgoing r'ship
FOUND_INto/from Trigonella Foenum-Graecum (Plant) Rel Props:Source_db:fooddb_chem_all - 34. Outgoing r'ship
FOUND_INto/from Veronica Hederifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 35. Outgoing r'ship
FOUND_INto/from Viguiera Dentata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 36. Outgoing r'ship
FOUND_INto/from Yucca Aloifolia (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9788185042114 - 37. Outgoing r'ship
FOUND_INto/from Yucca Filamentosa (Plant) Rel Props:Reference:ISBN:9780387706375 - 38. Outgoing r'ship
FOUND_INto/from Yucca Gloriosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all