Cucurbitacin E
PubChem CID: 5281319
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| Compound Synonyms | Cucurbitacin E, 18444-66-1, alpha-Elaterin, alpha-Elaterine, Cucurbitacine-E, Cucurbitacine E, ELATERIN, ALPHA, .alpha.-Elaterin, .alpha.-Elaterine, UNII-V8A45XYI21, NSC 106399, NSC-106399, CHEBI:3944, V8A45XYI21, EINECS 242-325-2, [(E,6R)-6-[(8S,9R,10R,13R,14S,16R,17R)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl] acetate, 19-Norlanosta-1,5,23-triene-3,11,22-trione,25-(acetyloxy)-2,16,20-trihydroxy-9-methyl-, (9b,10a,16a,23E)-, NSC-521775, BRN 2343323, CUCURBITACIN E [MI], (-)-CUCURBITACIN E, 4-08-00-03731 (Beilstein Handbook Reference), 19-Norlanosta-1,5,23-triene-3,11,22-trione, 25-(acetyloxy)-2,16,20-trihydroxy-9-methyl-, (9.beta.,10.alpha.,16.alpha.,23E)-, 19-Norlanosta-1,5,23-triene-3,11,22-trione, 25-(acetyloxy)-2,16,20-trihydroxy-9-methyl-, (9beta,10alpha,16alpha,23E)-, 25-(Acetyloxy)-2,16,20-trihydroxy-9-methyl-19-norlanosta-1,5,23-triene-3,11,22-trione (9beta,10alpha,16alpha,23E)-, (23E)-25-acetyloxy-2,16alpha,20-trihydroxy-9beta-methyl-19-nor-10alpha-lanosta-1,5,23-triene-3,11,22-trione, (4R,23E)-2,16alpha,20-trihydroxy-9beta,10,14-trimethyl-1,11,22-trioxo-4,9-cyclo-9,10-secocholesta-2,5,23-trien-25-yl acetate, (9.BETA.,10.ALPHA.,16.ALPHA.,23E)-25-(ACETYLOXY)-2,16,20-TRIHYDROXY-9-METHYL-19-NORLANOSTA-1,5,23-TRIENE-3,11,22-TRIONE, 19-Nor-9-beta,10-alpha-lanosta-1,5,23-triene-3,11,22-trione, 2,16-alpha,20,25-tetrahydroxy-9-methyl-, 25-acetate, 19-Nor-9beta,10alpha-lanosta-1,5,23-triene-3,11,22-trione, 2,16alpha,20,25-tetrahydroxy-9-methyl-, 25-acetate, 2,16alpha,20,25-tetrahydroxy-9-methyl-19-nor-9beta,10alpha-lanosta-1,5,23-triene-3,11,22-trione 25-acetate, CUE, Cucurbitacin-E, NSC106399, ((E,6R)-6-((8S,9R,10R,13R,14S,16R,17R)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-8,10,12,15,16,17-hexahydro-7H-cyclopenta(a)phenanthren-17-yl)-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl) acetate, 19-Nor-9.beta.,5,23-triene-3,11,22-trione, 2,16.alpha.,20,25-tetrahydroxy-9-methyl-, 25-acetate, 19-Norlanosta-1,23-triene-3,11,22-trione, 25-(acetyloxy)-2,16,20-trihydroxy-9-methyl-, (9.beta.,10.alpha.,16.alpha.,23E)-, MFCD00135936, -Elaterin, -Elaterine, Cucurbitacin E (Standard), SCHEMBL140616, Cucurbitacin E (alpha-Elaterin), HY-N0417R, NDYMQXYDSVBNLL-MUYMLXPFSA-N, DTXSID601030496, (R,E)-6-((8S,9R,10R,13R,14S,16R,17R)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-4,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl)-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl acetate, HY-N0417, LMST01010107, NSC521775, AKOS015896851, CS-3817, FC69737, 2,16alpha,20,25-Tetrahydroxy-9beta-methyl-10alpha,-19-norlanosta-1,5,23(E)-triene-3,11,22-trione 25-acetate, AC-34285, AS-76174, DA-72424, NS00094068, C08797, Q5192451, (9BETA,10ALPHA,16ALPHA,23E)-25-(ACETYLOXY)-2,16,20-TRIHYDROXY-9-METHYL-19-NORLANOSTA-1,5,23-TRIENE-3,11,22-TRIONE, 19-Nor-9beta,10alpha-lanosta-1,5,23-triene-3,11,22-trione, 2,16alpha,20,25-tetrahydroxy-9-methyl-, 25-acetate (8CI), 242-325-2 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 138.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2C(CCC3C4CCCC4CC(C)C23)C1 |
| Np Classifier Class | Cucurbitane triterpenoids |
| Deep Smiles | CC=O)OC/C=C/C=O)[C@@][C@H][C@H]O)C[C@@][C@]5C)CC=O)[C@@][C@H]6CC=C[C@H]6C=CO)C=O)C6C)C))))))))))C)))))C)))))O)C)))))C)C |
| Heavy Atom Count | 40.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | OC1CCC2C(CCC3C4CCCC4CC(O)C23)C1 |
| Classyfire Subclass | Cucurbitacins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1270.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Uniprot Id | n.a., P20701 |
| Iupac Name | [(E,6R)-6-[(8S,9R,10R,13R,14S,16R,17R)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl] acetate |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Target Id | NPT2536 |
| Xlogp | 3.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C32H44O8 |
| Scaffold Graph Node Bond Level | O=C1C=CC2C(=CCC3C4CCCC4CC(=O)C23)C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NDYMQXYDSVBNLL-MUYMLXPFSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.6875 |
| Logs | -4.605 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.532 |
| Synonyms | alpha-elaterin, cucurbitacin e, cucurbitacin e (elaterin), cucurbitacins e, curcubitacin e, elaterin, alpha- |
| Esol Class | Moderately soluble |
| Functional Groups | C/C=C/C(C)=O, CC(=O)C(O)=CC, CC(C)=O, CC=C(C)C, CO, COC(C)=O |
| Compound Name | Cucurbitacin E |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 556.304 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 556.304 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 556.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.943015200000003 |
| Inchi | InChI=1S/C32H44O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,12-14,19,21-22,25,34-35,39H,11,15-16H2,1-9H3/b13-12+/t19-,21-,22+,25+,29+,30-,31+,32+/m1/s1 |
| Smiles | CC(=O)OC(C)(C)/C=C/C(=O)[C@@](C)([C@H]1[C@@H](C[C@@]2([C@@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C=C(C(=O)C4(C)C)O)C)C)C)O)O |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Aglaia Elliptica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Anagallis Arvensis (Plant) Rel Props:Reference:ISBN:9788172360481; ISBN:9788185042084 - 3. Outgoing r'ship
FOUND_INto/from Bolbostemma Paniculatum (Plant) Rel Props:Source_db:npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Catananche Caerulea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Cirsium Wallichii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Citrullus Colocynthis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Corydalis Calliantha (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Cucumis Melo (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Cucurbita Foetidissima (Plant) Rel Props:Reference:ISBN:9788172362133 - 10. Outgoing r'ship
FOUND_INto/from Ecballium Elaterium (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/15772995 - 11. Outgoing r'ship
FOUND_INto/from Fritillaria Cirrhosa (Plant) Rel Props:Source_db:npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Gonystylus Keithii (Plant) Rel Props:Source_db:npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Iberis Amara (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9788172360481; ISBN:9788185042053; ISBN:9788185042084 - 14. Outgoing r'ship
FOUND_INto/from Iberis Coronaria (Plant) Rel Props:Reference:ISBN:9788185042084 - 15. Outgoing r'ship
FOUND_INto/from Juglans Regia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Lagenaria Siceraria (Plant) Rel Props:Reference:ISBN:9788171360536 - 17. Outgoing r'ship
FOUND_INto/from Luffa Acutangula (Plant) Rel Props:Reference:ISBN:9788172361792 - 18. Outgoing r'ship
FOUND_INto/from Luffa Aegyptiaca (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 19. Outgoing r'ship
FOUND_INto/from Luffa Cylindrica (Plant) Rel Props:Reference:ISBN:9788185042114 - 20. Outgoing r'ship
FOUND_INto/from Luffa Echinata (Plant) Rel Props:Reference:ISBN:9788185042053 - 21. Outgoing r'ship
FOUND_INto/from Luffa Graveolens (Plant) Rel Props:Reference:ISBN:9770972795006 - 22. Outgoing r'ship
FOUND_INto/from Phebalium Whitei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 23. Outgoing r'ship
FOUND_INto/from Physalis Peruviana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 24. Outgoing r'ship
FOUND_INto/from Picrorhiza Kurroa (Plant) Rel Props:Reference:https://doi.org/10.1093/database/bav075 - 25. Outgoing r'ship
FOUND_INto/from Rosa Agrestis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 26. Outgoing r'ship
FOUND_INto/from Rumex Nepalensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 27. Outgoing r'ship
FOUND_INto/from Salvia Urolepis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 28. Outgoing r'ship
FOUND_INto/from Samadera Indica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 29. Outgoing r'ship
FOUND_INto/from Strychnos Ligustrina (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 30. Outgoing r'ship
FOUND_INto/from Trichosanthes Cucumerina (Plant) Rel Props:Reference:ISBN:9788172361792 - 31. Outgoing r'ship
FOUND_INto/from Veronica Kellereri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 32. Outgoing r'ship
FOUND_INto/from Vitis Betulifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all