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Sarsasapogenin

PubChem CID: 92095

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Compound Synonyms Sarsasapogenin, 126-19-2, Parigenin, Sarsagenin, (25S)-5beta-Spirostan-3beta-ol, sarsapogenin, Sarsagenin [INN], Spirostan-3-ol, (3beta,5beta,25S)-, Sarsasapogenenin, MFCD00270414, CFS802C28F, CHEBI:15578, (3beta,5beta,25S)-spirostan-3-ol, Sasarasapogenin, (1R,2S,4S,5'S,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, Sarsapogenine, Parigenin, Sarsagenin, (2aR,4S,5'S,6aS,6bS,8aS,8bR,9S,10R,11aS,12aS,12bR)-5',6a,8a,9-tetramethyldocosahydrospiro[naphtho[2',1':4,5]indeno[2,1-b]furan-10,2'-pyran]-4-ol, SR-05000002243, Spirostan-3-ol, (3b,5b,25S)-, cogan, sarsasopogenin, UNII-CFS802C28F, Sarsasapogenine, NSC-1615, (25S)-5-beta-spirostan-3-beta-ol, NSC 1615, EINECS 204-776-3, Spirostan-3-ol, (3ss,5ss,25S)-, Sarsasapogenin, 95%, PURE SARSASAPOGENIN, Sarsasapogenin, >=98%, SARSASAPOGENIN [MI], (25S)-Spirostan-3beta-ol, Sarsapogenin (Sarsasapogenin), SCHEMBL180164, CHEMBL1171146, GTPL13593, DTXSID00903921, HY-N0073, BDBM50442865, LMST01080007, s3607, 5beta-Spirostan-3beta-ol, (25S)-, AKOS015960455, CCG-208441, CS-7949, FS66596, AC-11191, AC-33951, AS-77870, A3192, NS00079370, Spirostan-3-ol, (3.beta.,5.beta.,25S)-, C03963, Spirostan-3-ol, (3beta,5beta,25S)- (9CI), (3.BETA.,5.BETA.,25S)-SPIROSTAN-3-OL, Q7424590, SR-05000002243-2, SR-05000002243-3, SR-05000002243-4, BRD-K62277907-001-01-6, (1'R,2R,2'S,4'S,5S,7'S,8'R,9'S,12'S,13'S,16'S,18'R)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0?,?.0?,?.0??,??]icosane]-16'-ol, (2aR,2'R,4S,5'S,6aS,6bS,8aS,8bR,9S,11aS,12aS,12bR)-5',6a,8a,9-Tetramethyldocosahydrospiro[naphtho[2',1':4,5]indeno[2,1-b]furan-10,2'-pyran]-4-ol
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 Radix sarsaparilla (sarsaparilla root). Sarsasapogenin is found in asparagus, 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
Uniprot Id O42275, P81908, Q9NPD5, Q9Y6L6, n.a., P05067, P0DTD1
Iupac Name (1R,2S,4S,5'S,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 Steroids and steroid derivatives
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Target Id NPT72, NPT73
Xlogp 6.5
Superclass Lipids and lipid-like molecules
Subclass Steroidal glycosides
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-WWASVFFGSA-N
Silicos It Class Moderately soluble
Fcsp3 1.0
Logs -5.764
Rotatable Bond Count 0.0
State Solid
Logd 5.163
Synonyms (25S)-5beta-spirostan-3beta-ol, (3beta,5beta,25S)-spirostan-3-ol, Parigenin, Sarsasapogenin, Sarsasapogenine, Spirostan-3-ol, (3beta,5beta,25S)- (9CI), (3beta,5beta,25S)-Spirostan-3-ol, (25S)-5beta-Spirostan-3beta-ol, (3b,5b,25S)-Spirostan-3-ol, (3Β,5β,25S)-spirostan-3-ol, (25S)-5b-Spirostan-3b-ol, (25S)-5Β-spirostan-3β-ol, Spirostan-3-ol, (3beta,5beta,25S)- (9ci), Epi-sarsasapogenin, Tigogenin, Sarsaponin, Sarsasapogenin, (3beta,5alpha,25S)-isomer, Smilagenin, Epismilagenin, Sarsasapogenin, (3beta,5alpha,25R)-isomer, Sarsasapogenin, (3beta,5beta)-isomer, Sarsasapogenin, (3beta,5beta,25R)-isomer, Sarsasapogenin, (3beta,5beta,25S)-isomer, sarsa-sapogenin, sarsapogenin, sarsasapogenin
Substituent Name Steroidal saponin, Polycyclic triterpenoid, Triterpenoid, Spirostane skeleton, 3-beta-hydroxysteroid, Hydroxysteroid, 3-hydroxysteroid, Oxane, Saccharide, Oxolane, Cyclic alcohol, Secondary alcohol, Oxacycle, Organoheterocyclic compound, Ether, Acetal, Hydrocarbon derivative, Organooxygen compound, Alcohol, Aliphatic heteropolycyclic compound
Esol Class Poorly soluble
Functional Groups CO, CO[C@@](C)(C)OC
Compound Name Sarsasapogenin
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+/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
Taxonomy Direct Parent Triterpenoids
Np Classifier Superclass Steroids