Ponasterone A
PubChem CID: 115127
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| Compound Synonyms | Ponasterone A, 13408-56-5, 25-deoxyecdysterone, 25-Deoxycedysterone, 2,3,14,20,22-PENTAHYDROXYCHOLEST-7-EN-6-ONE, UNII-84986BG3NG, CHEBI:28135, 84986BG3NG, (2S,3R,5R,9R,10R,13R,14S,17S)-17-[(2R,3R)-2,3-dihydroxy-6-methylheptan-2-yl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one, PONASTERONE A [MI], CHEMBL549789, DTXSID0040595, 2beta,3beta,14,20,22-Pentahydroxy-5beta-cholest-7-en-6-one, (22R)-2beta,3beta,14,20,22-pentahydroxy-5beta-cholest-7-en-6-one, Cholest-7-en-6-one, 2,3,14,20,22-pentahydroxy-, (2.beta.,3.beta.,5.beta.,22R)-, Cholest-7-en-6-one, 2,3,14,20,22-pentahydroxy-, (2beta,3beta,5beta,22R)-, P1A, 25-Deoxy-20-hydroxyecdysone, AI3-44686, (2beta,3beta,5beta,22R)-2,3,14,20,22-pentahydroxycholest-7-en-6-one, 5.BETA.-CHOLEST-7-EN-6-ONE, 2.BETA.,3.BETA.,14,20,22-PENTAHYDROXY-, (22R)-, 25-deoxy-20-ecdysone, ponasteron a, 25d20E, (2S,3R,5R,9R,10R,13R,14S,17S)-17-((2R,3R)-2,3-dihydroxy-6-methylheptan-2-yl)-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta(a)phenanthren-6-one, (2ss,3ss,5ss,22R)-2,3,14,20,22-Pentahydroxycholest-7-en-6-one, (22R)-2ss,3ss,14,20,22-Pentahydroxy-5ss-cholest-7-en-6-one, 25-Deoxyecdysterone, Ponasterone A, >=65%, SCHEMBL61749, DTXCID8020595, GLXC-10978, HY-N1534, BDBM50326776, HB4033, LMST01010195, MFCD00272144, AKOS032948506, NCGC00390385-01, DA-77002, FP158558, CS-0017083, C08835, E71095, Q27103520, 2 beta,3 beta,14,20,22-Pentahydroxy-5 beta-cholest-7-en-6-one, (2alpha,3alpha,5alpha,22R)-2,3,14,20,22-pentahydroxycholest-7-en-6-one, (2I2,3I2,5I2,22R)-2,3,14,20,22-Pentahydroxycholest-7-en-6-one, 2beta,3beta,14alpha,20R,22R-Pentahydroxy-5beta-cholest-7-en-6-one, PONASTERONE A, 25-DEOXYECDYSTERONE, 25-DEOXY-20-HYDROXYECDYSONE,, 5BETA-CHOLEST-7-EN-6-ONE, 2BETA,3BETA,14,20,22-PENTAHYDROXY-, (22R)-, (2S,3R,5R,9R,10R,13R,14S,17S)-17-((2R,3R)-2,3-dihydroxy-6-methylheptan-2-yl)-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6(10H)-one |
|---|---|
| Topological Polar Surface Area | 118.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 823.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Uniprot Id | P34021, P49881, O18531, P08183, E5L6Y0 |
| Iupac Name | (2S,3R,5R,9R,10R,13R,14S,17S)-17-[(2R,3R)-2,3-dihydroxy-6-methylheptan-2-yl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one |
| Prediction Hob | 0.0 |
| Xlogp | 1.9 |
| Molecular Formula | C27H44O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PJYYBCXMCWDUAZ-JJJZTNILSA-N |
| Fcsp3 | 0.8888888888888888 |
| Logs | -3.895 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.631 |
| Compound Name | Ponasterone A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 464.314 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 464.314 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 464.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.5625866000000013 |
| Inchi | InChI=1S/C27H44O6/c1-15(2)6-7-23(31)26(5,32)22-9-11-27(33)17-12-19(28)18-13-20(29)21(30)14-24(18,3)16(17)8-10-25(22,27)4/h12,15-16,18,20-23,29-33H,6-11,13-14H2,1-5H3/t16-,18-,20+,21-,22-,23+,24+,25+,26+,27+/m0/s1 |
| Smiles | CC(C)CC[C@H]([C@@](C)([C@H]1CC[C@@]2([C@@]1(CC[C@H]3C2=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)C)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Acrostichum Aureum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Anthocleista Procera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Artemisia Lactiflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Attalea Excelsa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Catalpa Ovata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Citrus Hassaku (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Coutarea Latifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Crepidiastrum Sonchifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Dipsacus Asper (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Duguetia Calycina (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Eriosema Chinense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Eriostemon Spicatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Garcinia Pyrifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Gnaphalium Oligandrum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Greenwayodendron Oliveri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Hymenothrix Wislizenii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Ixeris Denticulata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 18. Outgoing r'ship
FOUND_INto/from Jacaranda Chelonia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 19. Outgoing r'ship
FOUND_INto/from Myrtopsis Sellingii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 20. Outgoing r'ship
FOUND_INto/from Ophryosporus Floribundus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 21. Outgoing r'ship
FOUND_INto/from Payena Lucida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 22. Outgoing r'ship
FOUND_INto/from Phalaris Canariensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 23. Outgoing r'ship
FOUND_INto/from Plumbagella Micrantha (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 24. Outgoing r'ship
FOUND_INto/from Pteridium Aquilinum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 25. Outgoing r'ship
FOUND_INto/from Rhododendron Micranthum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 26. Outgoing r'ship
FOUND_INto/from Rivina Humilis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 27. Outgoing r'ship
FOUND_INto/from Samadera Indica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 28. Outgoing r'ship
FOUND_INto/from Sideritis Hirsuta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 29. Outgoing r'ship
FOUND_INto/from Strychnos Cathayensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 30. Outgoing r'ship
FOUND_INto/from Tanacetum Parthenifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 31. Outgoing r'ship
FOUND_INto/from Taxus Wallichiana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 32. Outgoing r'ship
FOUND_INto/from Trichocolea Tomentella (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 33. Outgoing r'ship
FOUND_INto/from Ulva Lactuca (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 34. Outgoing r'ship
FOUND_INto/from Woodwardia Orientalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 35. Outgoing r'ship
FOUND_INto/from Wulfenia Orientalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all