20-Hydroxyecdysone
PubChem CID: 5459840
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| Compound Synonyms | 20-HYDROXYECDYSONE, Ecdysterone, 5289-74-7, Crustecdysone, beta-Ecdysone, Isoinokosterone, Viticosterone, Commisterone, Crustecdyson, Ecdysteron, Ekdisten, Hydroxyecdysone, THE-7, Ecdysten, beta-ECDYSTERONE, 20-OH ecdysone, beta-Ecdisone, (2beta,3beta,5beta,22R)-2,3,14,20,22,25-hexahydroxycholest-7-en-6-one, (+)-Ecdysterone, BIO101, (+)-20-Hydroxyecdysone, .beta-Ecdysterone, 20-Hydroxyecdyson, UNII-779A7KPL0Y, 20 Hydroxyecdysone, 779A7KPL0Y, CHEBI:16587, BIO-101, 20-Hydroxy-a-ecdysone, 20-HYDROXY-.ALPHA.-ECDYSONE, MFCD00036740, NSC 629484, NSC-629484, Bio 101, BRN 1917578, AI3-44727, b-Ecdysone, CHEMBL224128, (2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one, DTXSID5040388, 20-HYDROXYECDYSONE [MI], 20-HYDROXYECDYSONE [WHO-DD], Cholest-7-en-6-one, 2,3,14,20,22,25-hexahydroxy-, (2.beta.,3.beta.,5.beta.,22R)-, 20E, 20-E, 2-beta,3-beta,14,20,22,25-Hexahydroxy-5-beta-cholet-7-en-6-one, 2beta,3beta,14alpha,20,22R,25-hexahydroxy-5beta-cholest-7-en-6-one, 2beta,3beta,14alpha,20R,22R,25-hexahydroxy-5beta-cholest-7-en-6-one, Cholest-7-en-6-one, 2,3,14,20,22,25-hexahydroxy-, (2beta,3beta,5beta,22R)-, (2b,3b,5b,22R)-2,3,14,20,22,25-Hexahydroxycholest-7-en-6-one, (22R)-2beta,3beta,14alpha,20,22,25-hexahydroxy-5beta-cholest-7-en-6-one, 5-beta-Cholest-7-en-6-one, 2-beta,3-beta,14,20,22,25-hexahydroxy-, (22R)-, Cholest-7-en-6-one, 2,3,14,20,22,25-hexahydroxy-, (2-beta,3-beta,5-beta,22R)-, SMR000539832, Ecdystene, Sarconeos, b-Ecdysterone, beta-Ecydisone, 20-Hydroxyedysone, ?- Ecdysone, (2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-((2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl)-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta(a)phenanthren-6-one, 20r-hydroxyecdysone, Crustecdysone (Standard), 2beta,3beta,14alpha,20beta,22,25-Hexahydroxy-7-cholesten-6-one, , A-ECDYSONE,2,3,14,20,22,25-HEXAHYDROXY-7-CHOLESTEN-6-ONE, 20-Hydroxy-I+--ecdysone, Cholest-7-en-6-one, 2,3,14,20,22,25-hexahydroxy-, (2b,3b,5b,22R)-, SCHEMBL22086, MLS001164644, MLS002207226, BIO 101 [WHO-DD], BIO-101 [WHO-DD], DTXCID3020388, GTPL11987, HY-N6979R, 20-HYDROXY-ALPHA-ECDYSONE, NKDFYOWSKOHCCO-YPVLXUMRSA-N, HMS2230L09, 3a,7,8-trihydroxy-9a,11a-dimethyl-1-(2,3,6-trihydroxy-6-methylheptan-2-yl)-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta(a)phenanthren-5-one, 3A,7,8-TRIHYDROXY-9A,11A-DIMETHYL-1-(2,3,6-TRIHYDROXY-6-METHYLHEPTAN-2-YL)-1H,2H,3H,5AH,6H,7H,8H,9H,9BH,10H,11H-CYCLOPENTA[A]PHENANTHREN-5-ONE, HY-N6979, Ecdysterone, (+)-20-Hydroxyecdysone, BDBM50326777, HB3718, LMST01010209, s2417, AKOS004120029, CCG-269554, FH10452, AC-19603, AC-34796, CS-0007134, NS00097285, 20-Hydroxyecdysone, >=93% (HPLC), powder, Q423338, (2Beta,3beta,5beta)-2,3,14,20,22,25-hexahydroxycholest-7-en-6-one, 2-beta,3-beta,14,20,22,25-Hexahydroxy-5-beta-cholet-7-en-6- one, 2beta,3beta,14alpha,20beta,22alpha,25-Hexahydroxycholest-7-en-6-one, (2alpha,3alpha,5alpha,22R)-2,3,14,20,22,25-hexahydroxycholest-7-en-6-one, Cholest-7-en-6-one, 2,3,14,20,22,25-hexahydroxy-, (2-beta,3-beta,5-beta,22R)-(9CI), (2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-((2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl)-1,2,3,4,5,9,10,11,12,13,14,15,16,17-tetradecahydro-6H-cyclopenta[a]phenanthren-6-one, (2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(1R,2R)-1,2,5-trihydroxy-1,5-dimethyl-hexyl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one, 2,3,14-Trihydroxy-10,13-dimethyl-17-(1,2,5-trihydroxy-1,5-dimethyl-hexyl)-1,2,3,4,5,9,10,11,12,13,14,15,16,17-tetradecahydro-cyclopenta[a]phenanthren-6-one |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 138.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2C3CCCC3CCC2C2CCCCC12 |
| Np Classifier Class | Ecdysteroids |
| Deep Smiles | O[C@H]C[C@@]C)[C@@H]C[C@H]6O)))C=O)C=C[C@@H]6CC[C@][C@@]6O)CC[C@@H]5[C@][C@@H]CCCO)C)C))))O))O)C))))))C |
| Heavy Atom Count | 34.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | OC1CC2C3CCCC3CCC2C2CCCCC12 |
| Classyfire Subclass | Bile acids, alcohols and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 869.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Uniprot Id | P34021, O18531, O00167, Q9UNA4, P08183, O75496, O42275, P81908, Q8MWR1, E5L6Y0, Q4W6C8, P20153, Q9Y6L6, Q9NPD5, P06276, n.a. |
| Iupac Name | (2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one |
| Prediction Hob | 0.0 |
| Class | Steroids and steroid derivatives |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 0.5 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Bile acids, alcohols and derivatives |
| Gsk 4 400 Rule | False |
| Molecular Formula | C27H44O7 |
| Scaffold Graph Node Bond Level | O=C1C=C2C3CCCC3CCC2C2CCCCC12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NKDFYOWSKOHCCO-YPVLXUMRSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8888888888888888 |
| Logs | -3.169 |
| Rotatable Bond Count | 5.0 |
| State | Solid |
| Logd | 0.122 |
| Synonyms | 20-OH Ecdysone, beta-Ecdysone, beta-Ecdysterone, Ecdysterone, b-Ecdysone, Β-ecdysone, b-Ecdysterone, Β-ecdysterone, 20 Hydroxyecdysone, Beta Ecdysone, Crustecdysone, (2beta,3beta,5beta,22R)-2,3,14,20,22,25-Hexahydroxycholest-7-en-6-one, (2β,3β,5β,22R)-2,3,14,20,22,25-Hexahydroxycholest-7-en-6-one, (+)-20-Hydroxyecdysone, (+)-Ecdysterone, 20-Hydroxy-alpha-ecdysone, 20-Hydroxy-α-ecdysone, 20-Hydroxyecdysone, 20R-Hydroxyecdysone, 2beta,3beta,14alpha,20beta,22alpha,25-Hexahydroxycholest-7-en-6-one, 2β,3β,14α,20β,22α,25-Hexahydroxycholest-7-en-6-one, Commisterone, Crustecdyson, Ecdysten, Ecdysteron, Ekdisten, Polypodin A, Polypodin C, Polypodine A, Polypodine C, beta-Ecydisone, β-Ecydisone, 20-hydroxy ecdysone(β-ecdysone), 20-hydroxyecdysone, beta-ecdysone, commisterone, ecdysterone |
| Esol Class | Soluble |
| Functional Groups | CC(C)=CC(C)=O, CO |
| Compound Name | 20-Hydroxyecdysone |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 480.309 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 480.309 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 480.6 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -2.7797804000000013 |
| Inchi | InChI=1S/C27H44O7/c1-23(2,32)9-8-22(31)26(5,33)21-7-11-27(34)16-12-18(28)17-13-19(29)20(30)14-24(17,3)15(16)6-10-25(21,27)4/h12,15,17,19-22,29-34H,6-11,13-14H2,1-5H3/t15-,17-,19+,20-,21-,22+,24+,25+,26+,27+/m0/s1 |
| Smiles | C[C@]12CC[C@H]3C(=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)[C@@]1(CC[C@@H]2[C@](C)([C@@H](CCC(C)(C)O)O)O)O |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Hydroxy bile acids, alcohols and derivatives |
| Np Classifier Superclass | Steroids |
- 1. Outgoing r'ship
FOUND_INto/from Achyranthes Aspera (Plant) Rel Props:Reference:https://doi.org/10.1002/minf.201000163 - 2. Outgoing r'ship
FOUND_INto/from Achyranthes Bidentata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Achyranthes Fauriei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Achyranthes Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Amischotolype Mollissima (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788185042114 - 6. Outgoing r'ship
FOUND_INto/from Artemisia Lactiflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Asparagus Filicinus (Plant) Rel Props:Reference:ISBN:9788185042145 - 8. Outgoing r'ship
FOUND_INto/from Attalea Excelsa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Boerhavia Diffusa (Plant) Rel Props:Reference:ISBN:9780387706375 - 10. Outgoing r'ship
FOUND_INto/from Catalpa Ovata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Chenopodium Album (Plant) Rel Props:Reference:ISBN:9788172363130 - 12. Outgoing r'ship
FOUND_INto/from Cistanche Mongolica (Plant) Rel Props:Reference:ISBN:9788172362089; ISBN:9788185042145 - 13. Outgoing r'ship
FOUND_INto/from Cistanche Tubulosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Citrus Hassaku (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Commiphora Myrrha (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Coutarea Latifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Crepidiastrum Sonchifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 18. Outgoing r'ship
FOUND_INto/from Cyanotis Arachnoidea (Plant) Rel Props:Reference:ISBN:9788185042084 - 19. Outgoing r'ship
FOUND_INto/from Cyanotis Vaga (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 20. Outgoing r'ship
FOUND_INto/from Cyathula Prostrata (Plant) Rel Props:Reference:ISBN:9788172360481 - 21. Outgoing r'ship
FOUND_INto/from Diploclisia Glaucescens (Plant) Rel Props:Reference:ISBN:9788185042138 - 22. Outgoing r'ship
FOUND_INto/from Dipsacus Asper (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 23. Outgoing r'ship
FOUND_INto/from Duguetia Calycina (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 24. Outgoing r'ship
FOUND_INto/from Dysphania Botrys (Plant) Rel Props:Source_db:npass_chem_all - 25. Outgoing r'ship
FOUND_INto/from Echinops Setifer (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 26. Outgoing r'ship
FOUND_INto/from Echinopsis Latifolius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 27. Outgoing r'ship
FOUND_INto/from Eriosema Chinense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 28. Outgoing r'ship
FOUND_INto/from Eriostemon Spicatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 29. Outgoing r'ship
FOUND_INto/from Fibraurea Tinctoria (Plant) Rel Props:Reference:ISBN:9788172362300 - 30. Outgoing r'ship
FOUND_INto/from Garcinia Pyrifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 31. Outgoing r'ship
FOUND_INto/from Gentiana Crassicaulis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 32. Outgoing r'ship
FOUND_INto/from Gentiana Dahurica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 33. Outgoing r'ship
FOUND_INto/from Gentiana Macrophylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 34. Outgoing r'ship
FOUND_INto/from Gentiana Straminea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 35. Outgoing r'ship
FOUND_INto/from Geranium Thunbergii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 36. Outgoing r'ship
FOUND_INto/from Gomphrena Celosioides (Plant) Rel Props:Reference:ISBN:9788172360481 - 37. Outgoing r'ship
FOUND_INto/from Gomphrena Serrata (Plant) Rel Props:Reference:ISBN:9788185042084 - 38. Outgoing r'ship
FOUND_INto/from Greenwayodendron Oliveri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 39. Outgoing r'ship
FOUND_INto/from Hemidesmus Indicus (Plant) Rel Props:Reference:ISBN:9788190648912 - 40. Outgoing r'ship
FOUND_INto/from Hymenothrix Wislizenii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 41. Outgoing r'ship
FOUND_INto/from Jacaranda Chelonia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 42. Outgoing r'ship
FOUND_INto/from Lablab Purpureus (Plant) Rel Props:Source_db:npass_chem_all - 43. Outgoing r'ship
FOUND_INto/from Lemmaphyllum Microphyllum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 44. Outgoing r'ship
FOUND_INto/from Matteuccia Struthiopteris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 45. Outgoing r'ship
FOUND_INto/from Melilotus Albus (Plant) Rel Props:Source_db:npass_chem_all - 46. Outgoing r'ship
FOUND_INto/from Myrtopsis Sellingii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 47. Outgoing r'ship
FOUND_INto/from Ophryosporus Floribundus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 48. Outgoing r'ship
FOUND_INto/from Osmunda Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 49. Outgoing r'ship
FOUND_INto/from Parablechnum Minus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 50. Outgoing r'ship
FOUND_INto/from Paratinospora Sagittata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 51. Outgoing r'ship
FOUND_INto/from Paris Polyphylla (Plant) Rel Props:Source_db:npass_chem_all - 52. Outgoing r'ship
FOUND_INto/from Payena Lucida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 53. Outgoing r'ship
FOUND_INto/from Phalaris Canariensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 54. Outgoing r'ship
FOUND_INto/from Pimpinella Heyneana (Plant) Rel Props:Source_db:npass_chem_all - 55. Outgoing r'ship
FOUND_INto/from Plumbagella Micrantha (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 56. Outgoing r'ship
FOUND_INto/from Polypodium Vulgare (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 57. Outgoing r'ship
FOUND_INto/from Populus Tremuloides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 58. Outgoing r'ship
FOUND_INto/from Pteridium Aquilinum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 59. Outgoing r'ship
FOUND_INto/from Rhaponticum Uniflorum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 60. Outgoing r'ship
FOUND_INto/from Rhododendron Micranthum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 61. Outgoing r'ship
FOUND_INto/from Rivina Humilis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 62. Outgoing r'ship
FOUND_INto/from Samadera Indica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 63. Outgoing r'ship
FOUND_INto/from Sesuvium Portulacastrum (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/12713122 - 64. Outgoing r'ship
FOUND_INto/from Sida Acuta (Plant) Rel Props:Reference:ISBN:9788185042084 - 65. Outgoing r'ship
FOUND_INto/from Sida Cordifolia (Plant) Rel Props:Reference:ISBN:9788183602525 - 66. Outgoing r'ship
FOUND_INto/from Silene Banksia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 67. Outgoing r'ship
FOUND_INto/from Silene Fortunei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 68. Outgoing r'ship
FOUND_INto/from Spinacia Oleracea (Plant) Rel Props:Reference:ISBN:9788185042114 - 69. Outgoing r'ship
FOUND_INto/from Strychnos Cathayensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 70. Outgoing r'ship
FOUND_INto/from Styrax Formosanus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 71. Outgoing r'ship
FOUND_INto/from Tanacetum Parthenifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 72. Outgoing r'ship
FOUND_INto/from Taxus Baccata (Plant) Rel Props:Reference:ISBN:9788171360536 - 73. Outgoing r'ship
FOUND_INto/from Tinospora Capillipes (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 74. Outgoing r'ship
FOUND_INto/from Trianthema Portulacastrum (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9788172363130; ISBN:9788185042084 - 75. Outgoing r'ship
FOUND_INto/from Trichocolea Tomentella (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 76. Outgoing r'ship
FOUND_INto/from Vaccaria Hispanica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 77. Outgoing r'ship
FOUND_INto/from Vicia Sativa (Plant) Rel Props:Source_db:npass_chem_all - 78. Outgoing r'ship
FOUND_INto/from Vigna Angularis (Plant) Rel Props:Source_db:npass_chem_all - 79. Outgoing r'ship
FOUND_INto/from Vinca Minor (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 80. Outgoing r'ship
FOUND_INto/from Vitex Pinnata (Plant) Rel Props:Reference:ISBN:9788172363093 - 81. Outgoing r'ship
FOUND_INto/from Woodwardia Orientalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all