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[(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-[(2S)-2-[(2R,3R,5R,8R,9R,10R,12R,13R,14R,17S)-2,12-dihydroxy-4,4,8,10,14-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-en-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate

PubChem CID: 46185852

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Compound Synonyms CHEMBL1076878
Topological Polar Surface Area 324.0
Hydrogen Bond Donor Count 12.0
Heavy Atom Count 70.0
Isotope Atom Count 0.0
Molecular Complexity 1830.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 26.0
Uniprot Id n.a.
Iupac Name [(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-[(2S)-2-[(2R,3R,5R,8R,9R,10R,12R,13R,14R,17S)-2,12-dihydroxy-4,4,8,10,14-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-en-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
Prediction Hob 0.0
Xlogp 1.5
Molecular Formula C50H84O20
Prediction Swissadme 0.0
Inchi Key KBJRVDWCMBWPHB-BJPFZRKASA-N
Fcsp3 0.94
Logs -2.738
Rotatable Bond Count 15.0
Logd 2.247
Compound Name [(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-[(2S)-2-[(2R,3R,5R,8R,9R,10R,12R,13R,14R,17S)-2,12-dihydroxy-4,4,8,10,14-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-en-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
Prediction Hob Swissadme 0.0
Exact Mass 1004.56
Formal Charge 0.0
Monoisotopic Mass 1004.56
Hydrogen Bond Acceptor Count 20.0
Molecular Weight 1005.2
Covalent Unit Count 1.0
Total Atom Stereocenter Count 26.0
Total Bond Stereocenter Count 0.0
Esol -6.0020524000000055
Inchi InChI=1S/C50H84O20/c1-22(2)11-10-14-50(9,70-45-41(38(61)34(57)28(20-52)66-45)68-43-39(62)37(60)35(58)29(67-43)21-64-23(3)53)24-12-15-49(8)32(24)25(54)17-31-47(6)18-26(55)42(46(4,5)30(47)13-16-48(31,49)7)69-44-40(63)36(59)33(56)27(19-51)65-44/h11,24-45,51-52,54-63H,10,12-21H2,1-9H3/t24-,25+,26+,27+,28+,29+,30-,31+,32-,33+,34+,35+,36-,37-,38-,39+,40+,41+,42-,43-,44-,45-,47-,48+,49+,50-/m0/s1
Smiles CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(C[C@H]([C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)C)C)O)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)COC(=O)C)O)O)O)C
Nring 7.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Coleostephus Myconis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Dahlia Pinnata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Gynostemma Pentaphyllum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Synotis Alata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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