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Brassinolide

PubChem CID: 115196

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Compound Synonyms Brassinolide, 72962-43-7, 24-Epibrassinolide, Brassinolide >90%, UNII-Y9IQ1L53OX, Y9IQ1L53OX, Brassin lactone, NSC 325306, 2alpha,3alpha,22alpha,23alpha-Tetrahydroxy-24alpha-methyl-B-homo-7-oxa-5alpha-cholestan-6-one, BRASSINOLIDE [MI], 6H-Benz(c)indeno(5,4-e)oxepin-6-one, 1-((1S,2R,3R,4S)-2,3-dihydroxy-1,4,5-trimethylhexyl)hexadecahydro-8,9-dihydroxy-10a,12a-dimethyl-, (1R,3aS,3bS,6aS,8S,9R,10aR,10bS,12aS)-, B-Homo-7-oxaergostan-6-one, 2,3,22,23-tetrahydroxy-, (2alpha,3alpha,5alpha,22R,23R,24S)-, DTXSID0039699, CHEBI:28277, NSC-325306, 2alpha,3alpha,22R,23R-tetrahydroxy-6,7-seco-5-campestano-6,7-lactone, (22R,23R)-2alpha,3alpha,22,23-tetrahydroxy-6,7-seco-5alpha-campestano-6,7-lactone, (22R,23R)-2alpha,3alpha,22,23-tetrahydroxy-7a-homo-7-oxa-5alpha-campestan-6-one, (2alpha,3alpha,5alpha,22R,23R,24S)-2,3,22,23-Tetrahydroxy-B-homo-7-oxaergostan-6-one, (2.ALPHA.,3.ALPHA.,5.ALPHA.,22R,23R,24S)-2,3,22,23-TETRAHYDROXY-B-HOMO-7-OXAERGOSTAN-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*,4S*),3A.BETA.,3B.ALPHA.,6A.BETA.,8.BETA.,9.BETA.,10A.ALPHA.,10B.BETA.,12A.ALPHA.))-, (3aS,5S,6R,7aR,7bS,9aS,10R,12aS,12bS)-10-[(1S,2R,3R,4S)-2,3-dihydroxy-1,4,5-trimethylhexyl]-5,6-dihydroxy-7a,9a-dimethylhexadecahydro-3H-benzo[c]indeno[5,4-e]oxepin-3-one, MFCD00792745, a,12aalpha]]-, SCHEMBL119753, brassinolide, (2alpha,3alpha,5alpha,22S,23S)-isomer, brassinolide, (2alpha,3alpha,5alpha.22R,23R)-isomer, DTXCID8019699, IXVMHGVQKLDRKH-KNBKMWSGSA-N, 78821-42-8, HY-N0273, LMST01140001, MSK000975, s3882, AKOS030526175, CCG-269555, CS-1486, FB74161, NS00122413, C08814, Q4957954, (22R,23R)-2a,3a,22,23-Tetrahydroxy-6,7-seco-5a-campestano-6,7-lactone, 22R,23R,24R-2alpha,3alpha,22,23-Tetrahydroxy-B-homo-7-oxa-5alpha-ergostan-6-one, 2alpha,3alpha,22,23-tetrahydroxy-24-methyl-B-homo-7-oxa-5alpha-cholestan-6-one, 2alpha-3alpha,22R,23R-tetrahydroxy-24-methyl-6,7-s-5alpha-cholestano-6,7-lactone, (1S,2R,4R,5S,7S,11S,12S,15R,16S)-15-[(2S,3R,4R,5S)-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, (3aS,5S,6R,7aR,7bS,9aS,10R,12aS,12bS)-10-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-5,6-dihydroxy-7a,9a-dimethylhexadecahydro-3H-benzo[c]indeno[5,4-e]oxepin-3-one, 3H-benz[c]indeno[5,4-e]oxepin-3-one, 10-[(1S,2R,3R,4S)-2,3-dihydroxy-1,4,5-trimethylhexyl]hexadecahydro-5,6-dihydroxy-7a,9a-dimethyl-, (3aS,5S,6R,7aR,7bS,9aS,10R,12aS,12bS)-, 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*,4S*),3ABETA,3BALPHA,6ABETA,8BETA,9BETA,10AALPHA,10BBETA,12AALPHA))-, 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*,4S*),3abeta,3balpha,6abeta,8beta,9beta,10aalpha,10bbet, 6H-Benz[c]indeno[5,4-e]oxepin-6-one, 1-[(1S,2R,3R,4S)-2,3-dihydroxy-1,4,5-trimethylhexyl]hexadecahydro-8,9-dihydroxy-10a,12a-dimethyl-, (1R,3aS,3bS,6aS,8S,9R,10aR,10bS,12aS)- (9CI), EpibrassinolideBrassin lactone, 2alpha,3alpha,22alpha,23alpha-Tetrahydroxy-24alpha-methyl-B-homo-7-oxa-5alpha-cholestan-6-one
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
Scaffold Graph Node Level OC1OCC2C3CCCC3CCC2C2CCCCC12
Classyfire Subclass Steroid lactones
Isotope Atom Count 0.0
Molecular Complexity 755.0
Database Name cmaup_ingredients;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,5S)-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
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 4.8
Gsk 4 400 Rule False
Molecular Formula C28H48O6
Scaffold Graph Node Bond Level O=C1OCC2C3CCCC3CCC2C2CCCCC12
Prediction Swissadme 1.0
Inchi Key IXVMHGVQKLDRKH-KNBKMWSGSA-N
Silicos It Class Soluble
Fcsp3 0.9642857142857144
Logs -4.349
Rotatable Bond Count 5.0
Logd 4.137
Synonyms brassinolide, brassinolides
Esol Class Moderately soluble
Functional Groups CO, COC(C)=O
Compound Name Brassinolide
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
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+/m0/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
Np Classifier Superclass Steroids

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  • 2. Outgoing r'ship FOUND_IN to/from Brassica Napus (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279
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  • 5. Outgoing r'ship FOUND_IN to/from Codiaeum Variegatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Croton Cajucara (Plant) Rel Props:Source_db:cmaup_ingredients;npass_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 Equisetum Arvense (Plant) Rel Props:Reference:ISBN:9788185042145
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  • 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 Garcinia Lancilimba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Helianthus Annuus (Plant) Rel Props:Reference:ISBN:9788172361792
  • 13. Outgoing r'ship FOUND_IN to/from Lablab Purpureus (Plant) Rel Props:Reference:ISBN:9788172363178
  • 14. Outgoing r'ship FOUND_IN to/from Lagenaria Siceraria (Plant) Rel Props:Source_db:npass_chem_all
  • 15. Outgoing r'ship FOUND_IN to/from Madhuca Longifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 16. Outgoing r'ship FOUND_IN to/from Pilocarpus Goudotianus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 17. Outgoing r'ship FOUND_IN to/from Pinus Elliottii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 18. Outgoing r'ship FOUND_IN to/from Raphanus Raphanistrum (Plant) Rel Props:Reference:ISBN:9788171360536; ISBN:9788172363093; ISBN:9788185042145
  • 19. Outgoing r'ship FOUND_IN to/from Raphanus Sativus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 20. Outgoing r'ship FOUND_IN to/from Rheum Undulatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 21. Outgoing r'ship FOUND_IN to/from Rhizophora Mucronata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 22. Outgoing r'ship FOUND_IN to/from Samanea Saman (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 23. Outgoing r'ship FOUND_IN to/from Senna Obtusifolia (Plant) Rel Props:Reference:ISBN:9788185042145
  • 24. Outgoing r'ship FOUND_IN to/from Senna Tora (Plant) Rel Props:Reference:ISBN:9788172362089
  • 25. Outgoing r'ship FOUND_IN to/from Tagetes Minuta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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