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24-Epibrassinolide

PubChem CID: 443055

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Compound Synonyms EPIBRASSINOLIDE, 78821-43-9, 24-epi-Brassinolide, 24-Epibrassinolide, Sunergist ebr, Epibrassinolide R, 24(R)-Epibrassinolide, 72962-43-7, CHEBI:27722, 49CN25465Y, (1S,2R,4R,5S,7S,11S,12S,15R,16S)-15-[(2S,3R,4R,5R)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one, DTXSID10705357, B-1105, 24-Epibrassinolide, B1105, BP55, (22R,23R)-2alpha,3alpha,22,23-tetrahydroxy-7a-homo-7-oxa-5alpha-ergostan-6-one, (1R,3aS,3bS,6aS,8S,9R,10aR,10bS,12aS)-1-((1S,2R,3R,4R)-2,3-Dihydroxy-1,4,5-trimethylhexyl)hexadecahydro-8,9-dihydroxy-10a,12a-dimethyl-6H-benz(C)indeno(5,4-E)oxepin-6-one, Brassin lactone, 24-Epi Brassinolide, 90%, (22R,23R,24R)-2alpha,3alpha,22,23-Tetrahydroxy-b-homo-7-oxa-5alpha-ergostan-6-one, B-HOMO-7-oxaergostan-6-one, 2,3,22,23-tetrahydroxy-, (2alpha,3alpha,5alpha,22R,23R)-, (22R,23R,24R)-2.ALPHA.,3.ALPHA.,22,23-TETRAHYDROXY-B-HOMO-7-OXA-5.ALPHA.-ERGOSTAN-6-ONE, 6H-BENZ(C)INDENO(5,4-E)OXEPIN-6-ONE, 1-(2,3-DIHYDROXY-1,4,5-TRIMETHYLHEXYL)HEXADECAHYDRO-8,9-DIHYDROXY-10A,12A-DIMETHYL-, (1R-(1.ALPHA.(1S*,2R*,3R*,4R*),3A.BETA.,3B.ALPHA.,6A.BETA.,8.BETA.,9.BETA.,10A.ALPHA.,10B.BETA.,12A.ALPHA.))-, 6H-Benz(C)indeno(5,4-E)oxepin-6-one, 1-(2,3-dihydroxy-1,4,5-trimethylhexyl)hexadecahydro-8,9-dihydroxy-10a,12a-dimethyl-, (1R-(1alpha(1S*,2R*,3R*,4R*),3abeta,3balpha,6abeta,8beta,9beta,10aalpha,10bbeta,12aalpha))-, B-HOMO-7-OXAERGOSTAN-6-ONE, 2,3,22,23-TETRAHYDROXY-, (2.ALPHA.,3.ALPHA.,5.ALPHA.,22R,23R)-, Epi Brassinolide, 90%, (1S,2R,4R,5S,7S,11S,12S,15R,16S)-15-((2S,3R,4R,5R)-3,4-dihydroxy-5,6-dimethylheptan-2-yl)-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo(9.7.0.02,7.012,16)octadecan-8-one, MFCD00133310, Epibrassinolide, >=85%, CHEMBL563853, SCHEMBL1614884, UNII-49CN25465Y, IXVMHGVQKLDRKH-QHBHMFGVSA-N, DTXCID701778233, HY-N0848, LMST01140002, s8870, AKOS027250811, CS-3129, FE22704, 1ST40091, AS-76479, DA-52938, Q27103283, 2,3,22,23-Tetrahydroxy-24-methyl-B-homo-7-oxacholestan-6-one, 22R,23R,24R-2a,3a,22,23-Tetrahydroxy-B-homo-7-oxa-5a-ergostan-6-one, (1R,3aS,3bS,6aS,8S,9R,10aR,10bS,12aS)-1-[(1S,2R,3R,4R)-2,3-Dihyd roxy-1,4,5-trimethylhexyl]hexadecahydro-8,9-dihydroxy-10a,12a-dimethyl-6H-benz[c]indeno[5,4-e]oxepin-6-one, 3H-Benz[c]indeno[5,4-e]oxepin-3-one, 10-[(1S,2R,3R,4R)-2,3-dihydroxy-1,4,5-trimethylhexyl]hexadecahydro-5,6-dihydroxy-7a,9a-dimethyl-, (3aS,5S,6R,7aR,7bS,9aS,10R,12aS,12bS)-
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 107.0
Hydrogen Bond Donor Count 4.0
Pfizer 3 75 Rule False
Scaffold Graph Level CC1CCC2C3CCCC3CCC2C2CCCCC12
Np Classifier Class Ergostane steroids
Deep Smiles O[C@H][C@H][C@H]CC[C@@H][C@]5C)CC[C@H][C@H]6COC=O)[C@@H][C@]7C)C[C@@H]O)[C@H]C6)O))))))))))))))))))C))[C@@H][C@@H]CC)C))C))O
Heavy Atom Count 34.0
Classyfire Class Steroids and steroid derivatives
Description Constituent of bee collected rape pollen (Brassica napus). Brassinolide is found in many foods, some of which are coconut, grass pea, red huckleberry, and strawberry guava.
Scaffold Graph Node Level OC1OCC2C3CCCC3CCC2C2CCCCC12
Classyfire Subclass Steroid lactones
Isotope Atom Count 0.0
Molecular Complexity 755.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 13.0
Iupac Name (1S,2R,4R,5S,7S,11S,12S,15R,16S)-15-[(2S,3R,4R,5R)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one
Prediction Hob 0.0
Class Steroids and steroid derivatives
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 4.8
Superclass Lipids and lipid-like molecules
Subclass Steroid lactones
Gsk 4 400 Rule False
Molecular Formula C28H48O6
Scaffold Graph Node Bond Level O=C1OCC2C3CCCC3CCC2C2CCCCC12
Prediction Swissadme 1.0
Inchi Key IXVMHGVQKLDRKH-QHBHMFGVSA-N
Silicos It Class Soluble
Fcsp3 0.9642857142857144
Logs -4.307
Rotatable Bond Count 5.0
State Solid
Logd 4.105
Synonyms 2,3,22,23-Tetrahydroxy-24-methyl-B-homo-7-oxacholestan-6-one, 24-Epi-brassinolide, 24-Epibrassinolide, 2,3,22,23-Tetrahydroxy-24-methyl-b-homo-7-oxacholestan-6-one, 2alpha,3alpha,22alpha,23alpha-Tetrahydroxy-24alpha-methyl-b-homo-7-oxa-5alpha-cholestan-6-one, Brassinolide, (2alpha,3alpha,5alpha,22S,23S)-isomer, Brassinolide, (2alpha,3alpha,5alpha.22R,23R)-isomer, Brassinolide, 24-epi-brassinolide, 24-epibrassinolide, epibrassinolide, epibrassinolide, 24-
Substituent Name Brassinolide-skeleton, Caprolactone, Oxepane, Cyclic alcohol, Secondary alcohol, Lactone, Carboxylic acid ester, 1,2-diol, Oxacycle, Organoheterocyclic compound, Monocarboxylic acid or derivatives, Ether, Carboxylic acid derivative, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Alcohol, Aliphatic heteropolycyclic compound
Esol Class Moderately soluble
Functional Groups CO, COC(C)=O
Compound Name 24-Epibrassinolide
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 480.345
Formal Charge 0.0
Monoisotopic Mass 480.345
Hydrogen Bond Acceptor Count 6.0
Molecular Weight 480.7
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 13.0
Total Bond Stereocenter Count 0.0
Molecular Framework Aliphatic heteropolycyclic compounds
Lipinski Rule Of 5 True
Esol -5.539453200000001
Inchi InChI=1S/C28H48O6/c1-14(2)15(3)24(31)25(32)16(4)18-7-8-19-17-13-34-26(33)21-11-22(29)23(30)12-28(21,6)20(17)9-10-27(18,19)5/h14-25,29-32H,7-13H2,1-6H3/t15-,16+,17+,18-,19+,20+,21-,22+,23-,24-,25-,27-,28-/m1/s1
Smiles C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2COC(=O)[C@@H]4[C@@]3(C[C@H]([C@H](C4)O)O)C)C)[C@H]([C@@H]([C@H](C)C(C)C)O)O
Nring 4.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Taxonomy Direct Parent Brassinolides and derivatives
Np Classifier Superclass Steroids

  • 1. Outgoing r'ship FOUND_IN to/from Alseodaphne Semecarpifolia (Plant) Rel Props:Source_db:npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Brassica Campestris (Plant) Rel Props:Source_db:fooddb_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Brassica Napus (Plant) Rel Props:Source_db:fooddb_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Camellia Sinensis (Plant) Rel Props:Source_db:fooddb_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Castanea Crenata (Plant) Rel Props:Source_db:fooddb_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Citrus Sinensis (Plant) Rel Props:Source_db:fooddb_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Delphinium Tatsienense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Dolichos Lablab (Plant) Rel Props:Source_db:fooddb_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Fagopyrum Esculentum (Plant) Rel Props:Source_db:fooddb_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Ficus Fistulosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Helianthus Annuus (Plant) Rel Props:Source_db:fooddb_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Lablab Purpureus (Plant) Rel Props:Source_db:fooddb_chem_all
  • 13. Outgoing r'ship FOUND_IN to/from Lagenaria Siceraria (Plant) Rel Props:Source_db:npass_chem_all
  • 14. Outgoing r'ship FOUND_IN to/from Lycopersicon Esculentum (Plant) Rel Props:Reference:ISBN:9788172362461
  • 15. Outgoing r'ship FOUND_IN to/from Phaseolus Vulgaris (Plant) Rel Props:Source_db:fooddb_chem_all
  • 16. Outgoing r'ship FOUND_IN to/from Raphanus Sativus (Plant) Rel Props:Source_db:fooddb_chem_all
  • 17. Outgoing r'ship FOUND_IN to/from Rheum Undulatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 18. Outgoing r'ship FOUND_IN to/from Tagetes Minuta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 19. Outgoing r'ship FOUND_IN to/from Vicia Faba (Plant) Rel Props:Source_db:fooddb_chem_all
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