Dioscin
PubChem CID: 119245
Connections displayed (default: 10).
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| Compound Synonyms | Dioscin, 19057-60-4, Collettiside III, Dioscine, CCRIS 4123, CHEBI:74023, UNII-3B95U4OLWV, 3B95U4OLWV, PARIS III, (+)-DIOSCIN, (2S,3R,4R,5R,6S)-2-[(2R,3S,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-6-[(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-yl]oxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol, 3-O-(Rhaalpha1-4(Rhaalpha1-2)Glcbeta)-(25R)-spirost-5-en-3beta-ol, Diosgenin bis-alpha-L-rhamnopyranosyl)-(1-2 and 1-4)-beta-D-glucopyranoside, 3-O-[alpha-L-Rha-(1->4)-[alpha-L-Rha-(1->2)]-beta-D-Glc]-diosgenin, 3-O-[alpha-L-Rhap-(1->4)-[alpha-L-Rhap-(1->2)]-beta-D-Glcp]-diosgenin, (25R)-spirost-5-en-3beta-yl alpha-L-rhamnopyranosyl-(1->2)-[alpha-L-mannopyranosyl-(1->4)]-beta-D-glucopyranoside, beta-D-Glucopyranoside, (3beta,25R)-spirost-5-en-3-yl O-6-deoxy-alpha-L-mannopyranosyl-(1-2)-O-(6-deoxy-alpha-L-mannopyranosyl-(1-4))-, Collettiside III, CCRIS 4123, DTXSID50903916, Dioscin?, 3-O-(alpha-L-Rha-(1->4)-(alpha-L-Rha-(1->2))-beta-D-Glc)-diosgenin, 3-O-(alpha-L-Rha-(1->4)-(alpha-L-Rha-(1->2))-beta-D-Glc)diosgenin, 3-O-(alpha-L-Rhap-(1->4)-(alpha-L-Rhap-(1->2))-beta-D-Glcp)-diosgenin, 3-O-[alpha-L-Rha-(1->4)-[alpha-L-Rha-(1->2)]-beta-D-Glc]diosgenin, (25R)-spirost-5-en-3beta-yl alpha-L-rhamnopyranosyl-(1->2)-(alpha-L-mannopyranosyl-(1->4))-beta-D-glucopyranoside, DIOSCIN [MI], DIOSCIN [WHO-DD], Dioscin (Collettiside III), GTPL840, SCHEMBL526528, CHEMBL507001, Dioscin, >=95% (HPLC), VNONINPVFQTJOC-ZGXDEBHDSA-N, DTXCID101331877, GLXC-13125, HY-N0124, BDBM50088500, s2379, AKOS022168201, CCG-270544, OD11563, NS00093686, C08897, Q63395447, (25r)-3beta-[2-O,4-O-bis(alpha-l-rhamnopyranosyl)-beta-d-glucopyranosyloxy]spirosta-5-ene, (2S,3R,4R,5R,6S)-2-{[(2R,3S,4S,5R,6R)-4-HYDROXY-2-(HYDROXYMETHYL)-6-[(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),?.0?,?.0(1)(3),(1)?]ICOSAN]-18'-ENEOXY]-5-{[(2S,3R,4R,5R,6S)-3,4,5-TRIHYDROXY-6-METHYLOXAN-2-YL]OXY}OXAN-3-YL]OXY}-6-METHYLOXANE-3,4,5-TRIOL, (3.BETA.,25R)-SPIROST-5-EN-3-YL O-6-DEOXY-.ALPHA.-L-MANNOPYRANOSYL-(1->2)-O-(6-DEOXY-.ALPHA.-L-MANNOPYRANOSYL-(1->4))-.BETA.-D-GLUCOPYRANOSIDE, (3beta,25R)-SPIROST-5-EN-3-YL O-6-DEOXY-alpha-L-MANNOPYRANOSYL-(1->2)-O-(6-DEOXY-alpha-L-MANNOPYRANOSYL-(1->4))-beta-D-GLUCOPYRANOSIDE, .BETA.-D-GLUCOPYRANOSIDE, (3.BETA.,25R)-SPIROST-5-EN-3-YL O-6- DEOXY-ALPHA-L-MANNOPYRANOSYL-(1->2)-O-(6-DEOXY-.ALPHA.-L- MANNOPYRANOSYL-(1->4))-, 3-O-beta-D-alpha-L-Rhamnopyranosyl(1->4)-[alpha-L-rhamnopyranosyl(1->2)]-beta-D-glucopyranoside-diosgenin, beta-D-GLUCOPYRANOSIDE, (3beta,25R)-SPIROST-5-EN-3-YL O-6-DEOXY-ALPHA-L-MANNOPYRANOSYL-(1->2)-O-(6-DEOXY-alpha-L-MANNOPYRANOSYL-(1->4))-, Collettiside III, Polyphyllin III, 3-O-a-L-Rhamnopyranosyl(1?4)-[a-L-rhamnopyranosyl(1?2)]-b-D-glucopyranoside-diosgenin, (3b,25R)-Spir ost-5-en-3-yl O-6-deoxy-a-L-mannopyranosyl-(1-2)-O[6-deoxy-a-L-mannopyranosyl-(1-4)-b-D-glucopyranoside, DIOSGENIN 3-O-.ALPHA.-L-RHAMNOPYRANOSYL-(1->2)-(.ALPHA.-L-RHAMNOPYRANOSYL-(1->4))-.BETA.-D-GLUCOPYRANOSIDE, DIOSGENIN 3-O-alpha-L-RHAMNOPYRANOSYL-(1->2)-(alpha-L-RHAMNOPYRANOSYL-(1->4))-beta-D-GLUCOPYRANOSIDE |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 236.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CCC(CC3CCC4C(CCC5C4CCC4C6CC7(CCCCC7)CC6CC45)C3)C(CC3CCCCC3)C2)CC1 |
| Np Classifier Class | Spirostane steroids |
| Deep Smiles | OC[C@H]O[C@@H]O[C@H]CC[C@]C=CC[C@@H][C@@H]6CC[C@][C@H]6C[C@H][C@@H]5[C@H]C)[C@]O5)CC[C@H]CO6))C))))))))))C))))))))C6))C))))))[C@@H][C@H][C@@H]6O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))O))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O |
| Heavy Atom Count | 61.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | C1CCC(OC2COC(OC3CCC4C(CCC5C4CCC4C6CC7(CCCCO7)OC6CC45)C3)C(OC3CCCCO3)C2)OC1 |
| Classyfire Subclass | Steroidal glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1600.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 26.0 |
| Uniprot Id | n.a., Q9NPD5, P0DTD1 |
| Iupac Name | (2S,3R,4R,5R,6S)-2-[(2R,3S,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-6-[(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-yl]oxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Target Id | NPT72 |
| Xlogp | 1.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C45H72O16 |
| Scaffold Graph Node Bond Level | C1=C2CC(OC3OCC(OC4CCCCO4)CC3OC3CCCCO3)CCC2C2CCC3C4CC5(CCCCO5)OC4CC3C2C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VNONINPVFQTJOC-ZGXDEBHDSA-N |
| Fcsp3 | 0.9555555555555556 |
| Logs | -4.088 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.759 |
| Synonyms | dioscin, disocin |
| Functional Groups | CC=C(C)C, CO, CO[C@@H](C)OC, CO[C@@](C)(C)OC, CO[C@H](C)OC |
| Compound Name | Dioscin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 868.482 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 868.482 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 869.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 26.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -5.6103410000000045 |
| Inchi | InChI=1S/C45H72O16/c1-19-9-14-45(54-18-19)20(2)30-28(61-45)16-27-25-8-7-23-15-24(10-12-43(23,5)26(25)11-13-44(27,30)6)57-42-39(60-41-36(52)34(50)32(48)22(4)56-41)37(53)38(29(17-46)58-42)59-40-35(51)33(49)31(47)21(3)55-40/h7,19-22,24-42,46-53H,8-18H2,1-6H3/t19-,20+,21+,22+,24+,25-,26+,27+,28+,29-,30+,31+,32+,33-,34-,35-,36-,37+,38-,39-,40+,41+,42-,43+,44+,45-/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@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C)C)C)OC1 |
| Nring | 9.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Steroids |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Forrestii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Adenium Obesum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Albizia Schimperana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Asparagus Cochinchinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Berkheya Radula (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Borassus Flabellifer (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Buxus Rolfei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Calocedrus Macrolepis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Calophyllum Lanigerum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Canarium Muelleri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Capsicum Baccatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Carissa Spinarum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Cheilocostus Speciosus (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 14. Outgoing r'ship
FOUND_INto/from Croton Megistocarpus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Daphniphyllum Subverticillatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Dioscorea Deltoidea (Plant) Rel Props:Reference:ISBN:9788185042145 - 17. Outgoing r'ship
FOUND_INto/from Dioscorea Futschauensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 18. Outgoing r'ship
FOUND_INto/from Dioscorea Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 19. Outgoing r'ship
FOUND_INto/from Dioscorea Nipponica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 20. Outgoing r'ship
FOUND_INto/from Dioscorea Opposita (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 21. Outgoing r'ship
FOUND_INto/from Dioscorea Panthaica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 22. Outgoing r'ship
FOUND_INto/from Dioscorea Polystachya (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 23. Outgoing r'ship
FOUND_INto/from Dioscorea Septemloba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 24. Outgoing r'ship
FOUND_INto/from Dracaena Draco (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 25. Outgoing r'ship
FOUND_INto/from Euphorbia Wallichii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 26. Outgoing r'ship
FOUND_INto/from Fagopyrum Cymosum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 27. Outgoing r'ship
FOUND_INto/from Garcinia Latissima (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 28. Outgoing r'ship
FOUND_INto/from Gentiana Bellidifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 29. Outgoing r'ship
FOUND_INto/from Geranium Sibiricum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 30. Outgoing r'ship
FOUND_INto/from Hydrangea Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 31. Outgoing r'ship
FOUND_INto/from Lagerstroemia Indica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 32. Outgoing r'ship
FOUND_INto/from Lepidium Campestre (Plant) Rel Props:Source_db:npass_chem_all - 33. Outgoing r'ship
FOUND_INto/from Lupinus Mutabilis (Plant) Rel Props:Source_db:npass_chem_all - 34. Outgoing r'ship
FOUND_INto/from Lycopodium Paniculatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 35. Outgoing r'ship
FOUND_INto/from Lygodium Pinnatifidum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 36. Outgoing r'ship
FOUND_INto/from Marchantia Polymorpha (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 37. Outgoing r'ship
FOUND_INto/from Melicope Semecarpifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 38. Outgoing r'ship
FOUND_INto/from Microlepia Marginata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 39. Outgoing r'ship
FOUND_INto/from Mikania Oblongifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 40. Outgoing r'ship
FOUND_INto/from Mollugo Cerviana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 41. Outgoing r'ship
FOUND_INto/from Neoboutonia Glabrescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 42. Outgoing r'ship
FOUND_INto/from Ophiopogon Intermedius (Plant) Rel Props:Reference:ISBN:9788172362140 - 43. Outgoing r'ship
FOUND_INto/from Paris Polyphylla (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 44. Outgoing r'ship
FOUND_INto/from Parkia Javanica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 45. Outgoing r'ship
FOUND_INto/from Paullinia Pinnata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 46. Outgoing r'ship
FOUND_INto/from Persea Kusanoi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 47. Outgoing r'ship
FOUND_INto/from Phragmites Australis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 48. Outgoing r'ship
FOUND_INto/from Piper Puberulum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 49. Outgoing r'ship
FOUND_INto/from Podocarpus Blumei (Plant) Rel Props:Source_db:npass_chem_all - 50. Outgoing r'ship
FOUND_INto/from Polygonatum Verticillatum (Plant) Rel Props:Reference:ISBN:9788185042114 - 51. Outgoing r'ship
FOUND_INto/from Ranunculus Bulbosus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 52. Outgoing r'ship
FOUND_INto/from Salvia Horminum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 53. Outgoing r'ship
FOUND_INto/from Sansevieria Ehrenbergii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 54. Outgoing r'ship
FOUND_INto/from Sarcococca Hookeriana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 55. Outgoing r'ship
FOUND_INto/from Selinum Papyraceum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 56. Outgoing r'ship
FOUND_INto/from Senecio Isatideus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 57. Outgoing r'ship
FOUND_INto/from Sideritis Condensata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 58. Outgoing r'ship
FOUND_INto/from Smilax China (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 59. Outgoing r'ship
FOUND_INto/from Smilax Glabra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 60. Outgoing r'ship
FOUND_INto/from Smilax Menispermoidea (Plant) Rel Props:Reference:ISBN:9788185042145 - 61. Outgoing r'ship
FOUND_INto/from Solanum Anguivi (Plant) Rel Props:Reference:ISBN:9788172361150 - 62. Outgoing r'ship
FOUND_INto/from Solanum Indicum (Plant) Rel Props:Reference:ISBN:9788185042145 - 63. Outgoing r'ship
FOUND_INto/from Solanum Virginianum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 64. Outgoing r'ship
FOUND_INto/from Trachycarpus Fortunei (Plant) Rel Props:Reference:ISBN:9788185042114 - 65. Outgoing r'ship
FOUND_INto/from Tribulus Terrestris (Plant) Rel Props:Reference:ISBN:9780896038776; ISBN:9788172360818; ISBN:9788185042084 - 66. Outgoing r'ship
FOUND_INto/from Trigonella Foenum-Graecum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 67. Outgoing r'ship
FOUND_INto/from Trillium Tschonoskii (Plant) Rel Props:Reference:ISBN:9788185042114