Diosgenin
PubChem CID: 99474
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| Compound Synonyms | DIOSGENIN, 512-04-9, Nitogenin, (3beta,25R)-spirost-5-en-3-ol, Diosgenine, CHEBI:4629, UNII-K49P2K8WLX, K49P2K8WLX, (20R,25R)-Spirost-5-en-3beta-ol, DISOGENIN, CCRIS 6803, 22alpha-Spirost-5-en-3beta-ol, SP 37, EINECS 208-134-3, MFCD00016887, NSC 33396, 3beta-Hydroxy-5-spirostene, BRN 0094582, Spirost-5-en-3-ol, (3beta,25R)-, (25R)-5-Spirosten-3beta-ol, (25R)-Spirost-5-en-3beta-ol, DTXSID00895074, (25R)-spirost-5-en-3beta-diol, 5-19-03-00030 (Beilstein Handbook Reference), Spirost-5-en-3beta-ol, (25R)-, NSC-33396, Spirost-5-en-3-beta-ol, (25R)-, (25R)-14beta,17beta-spirost-5-en-3beta-ol, (2'R,4S,5'R,6aR,6bS,8aS,8bR,9S,11aS,12aS,12bS)-5',6a,8a,9-Tetramethyl-1,3,3',4,4',5,5',6,6a,6b,6',7,8,8a,8b,9,11a,12,12a,12b-icosahydrospiro[naphtho[2',1':4,5]indeno[2,1-b]furan-10,2'-pyran]-4-ol, Spirost-5-en-3-ol, (3b,25R)-, nitrogen in, Diosgenin,(S), YUV, Diosgenin (Standard), Diosgenin, >=93%, DIOSGENIN [MI], 3A-Hydroxy-5-spirostene, DIOSGENIN [WHO-DD], SCHEMBL83359, (25R)-5-Spirosten-3A-ol, CHEMBL412437, HY-N0177R, DTXCID301324626, HY-N0177, BDBM50617158, LMST01080037, AKOS015961083, CS-5303, NCGC00386027-01, Spirost-5-en-3-ol, (3-beta,25R)-, AS-13640, NS00014256, S2291, (3.BETA.,25R)-SPIROST-5-EN-3-OL, C08898, M03858, DIOSGENIN (CONSTITUENT OF FENUGREEK SEED), EN300-7388351, Q1107734, BRD-K28690501-001-02-1, DIOSGENIN (CONSTITUENT OF FENUGREEK SEED) [DSC], Z1741961122, Diosgenin, European Pharmacopoeia (EP) Reference Standard, (25R)-5-Spirosten-3b-ol, 3?-Hydroxy-5-spirostene, Nitogenin, (2R,5'R)-5'-tetramethylspiro[[?]-2,2'-tetrahydropyran]ol, (25R)-5-Spirosten-3(1/4)?-ol, 3(1/4)?-Hydroxy-5-spirostene, (1'S,2R,2'S,4'S,5R,7'S,8'R,9'S,12'S,13'R,16'S)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan]-18'-en-16'-ol, (1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-ol, 208-134-3 |
|---|---|
| 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[C@][C@H]6CC%10)))C)CC[C@@H]C6)O))))))))))C |
| Heavy Atom Count | 30.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2(CC3C(CC4C3CCC3C5CCCCC5CCC34)O2)OC1 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 746.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Uniprot Id | P22310, P22309, P35503, Q9HAW9, n.a., Q9NPD5, Q9Y6L6, P0DTD1 |
| Iupac Name | (1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-ol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C27H42O3 |
| Scaffold Graph Node Bond Level | C1=C2CCCCC2C2CCC3C4CC5(CCCCO5)OC4CC3C2C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WQLVFSAGQJTQCK-VKROHFNGSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.925925925925926 |
| Logs | -5.54 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.509 |
| Synonyms | diogenin, diosgenin, nitogenin |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)C, CO, CO[C@@](C)(C)OC |
| Compound Name | Diosgenin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 414.313 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 414.313 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 414.6 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -5.982806000000002 |
| Inchi | InChI=1S/C27H42O3/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/h5,16-17,19-24,28H,6-15H2,1-4H3/t16-,17+,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=C6[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
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FOUND_INto/from Achillea Pratensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Aconitum Forrestii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Adenium Obesum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Agave Cantala (Plant) Rel Props:Reference:ISBN:9788172360481; ISBN:9788185042053 - 6. Outgoing r'ship
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FOUND_INto/from Albizia Schimperana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
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FOUND_INto/from Allamanda Cathartica (Plant) Rel Props:Reference:ISBN:9770972795006 - 11. Outgoing r'ship
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FOUND_INto/from Anaphalis Margaritacea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
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FOUND_INto/from Angelica Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
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FOUND_INto/from Arum Montanum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 18. Outgoing r'ship
FOUND_INto/from Asparagus Adscendens (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788172360481; ISBN:9788185042114 - 19. Outgoing r'ship
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FOUND_INto/from Asperula Odorata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 24. Outgoing r'ship
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FOUND_INto/from Buxus Rolfei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 30. Outgoing r'ship
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FOUND_INto/from Polygonatum Verticillatum (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/24081628 - 115. Outgoing r'ship
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FOUND_INto/from Sarcococca Hookeriana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 122. Outgoing r'ship
FOUND_INto/from Saussurea Costus (Plant) Rel Props:Reference:ISBN:9780387706375 - 123. Outgoing r'ship
FOUND_INto/from Scadoxus Multiflorus (Plant) Rel Props:Source_db:npass_chem_all - 124. Outgoing r'ship
FOUND_INto/from Selinum Papyraceum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 125. Outgoing r'ship
FOUND_INto/from Senecio Isatideus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 126. Outgoing r'ship
FOUND_INto/from Sideritis Condensata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 127. Outgoing r'ship
FOUND_INto/from Smilax Aristolochiifolia (Plant) Rel Props:Reference:The Unani Pharmacopoeia of India Part-1 Volume-6 - 128. Outgoing r'ship
FOUND_INto/from Smilax China (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 129. Outgoing r'ship
FOUND_INto/from Smilax Elegans (Plant) Rel Props:Reference:ISBN:9788185042114 - 130. Outgoing r'ship
FOUND_INto/from Smilax Glabra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 131. Outgoing r'ship
FOUND_INto/from Smilax Menispermoidea (Plant) Rel Props:Reference:ISBN:9788185042145 - 132. Outgoing r'ship
FOUND_INto/from Smilax Zeylanica (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9788172362140; ISBN:9789327275590 - 133. Outgoing r'ship
FOUND_INto/from Solanum Aculeatissimum (Plant) Rel Props:Reference:ISBN:9788185042084 - 134. Outgoing r'ship
FOUND_INto/from Solanum Americanum (Plant) Rel Props:Reference:https://doi.org/10.1002/minf.201000163 - 135. Outgoing r'ship
FOUND_INto/from Solanum Anguivi (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9788172361150 - 136. Outgoing r'ship
FOUND_INto/from Solanum Dulcamara (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/17396951 - 137. Outgoing r'ship
FOUND_INto/from Solanum Elaeagnifolium (Plant) Rel Props:Reference:ISBN:9780387706375 - 138. Outgoing r'ship
FOUND_INto/from Solanum Erianthum (Plant) Rel Props:Reference:ISBN:9788185042084 - 139. Outgoing r'ship
FOUND_INto/from Solanum Ferox (Plant) Rel Props:Reference:ISBN:9788172361150 - 140. Outgoing r'ship
FOUND_INto/from Solanum Incanum (Plant) Rel Props:Reference:ISBN:9788185042114 - 141. Outgoing r'ship
FOUND_INto/from Solanum Indicum (Plant) Rel Props:Reference:ISBN:9780387706375 - 142. Outgoing r'ship
FOUND_INto/from Solanum Kurzii (Plant) Rel Props:Reference:ISBN:9788185042145 - 143. Outgoing r'ship
FOUND_INto/from Solanum Melongena (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/8372541 - 144. Outgoing r'ship
FOUND_INto/from Solanum Surattense (Plant) Rel Props:Reference:ISBN:9788172361150 - 145. Outgoing r'ship
FOUND_INto/from Solanum Violaceum (Plant) Rel Props:Source_db:cmaup_ingredients - 146. Outgoing r'ship
FOUND_INto/from Solanum Virginianum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 147. Outgoing r'ship
FOUND_INto/from Spinacia Oleracea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 148. Outgoing r'ship
FOUND_INto/from Tacca Leontopetaloides (Plant) Rel Props:Reference:ISBN:9789327275590 - 149. Outgoing r'ship
FOUND_INto/from Telekia Speciosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 150. Outgoing r'ship
FOUND_INto/from Teucrium Cossonii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 151. Outgoing r'ship
FOUND_INto/from Thuja Dolabrata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 152. Outgoing r'ship
FOUND_INto/from Tribulus Pentandrus (Plant) Rel Props:Reference:ISBN:9780387706375 - 153. Outgoing r'ship
FOUND_INto/from Tribulus Terrestris (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 154. Outgoing r'ship
FOUND_INto/from Trigonella Balansae (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9788185042053 - 155. Outgoing r'ship
FOUND_INto/from Trigonella Foenum-Graecum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 156. Outgoing r'ship
FOUND_INto/from Trigonella Occulta (Plant) Rel Props:Reference:ISBN:9788185042084 - 157. Outgoing r'ship
FOUND_INto/from Turnera Ulmifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 158. Outgoing r'ship
FOUND_INto/from Vaccaria Hispanica (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9788185042145 - 159. Outgoing r'ship
FOUND_INto/from Yucca Filamentosa (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9789327275590 - 160. Outgoing r'ship
FOUND_INto/from Yucca Gloriosa (Plant) Rel Props:Reference:ISBN:9780387706375