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(2S,3S,4R,5R,6S)-2-[(2R)-4-[(1S,2R,4S,6S,7S,8R,9S,12R,13S,15S,16S,18R)-6,15-dihydroxy-7,9,13-trimethyl-16-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

PubChem CID: 162960138

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Topological Polar Surface Area 307.0
Hydrogen Bond Donor Count 12.0
Heavy Atom Count 63.0
Isotope Atom Count 0.0
Molecular Complexity 1550.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 27.0
Iupac Name (2S,3S,4R,5R,6S)-2-[(2R)-4-[(1S,2R,4S,6S,7S,8R,9S,12R,13S,15S,16S,18R)-6,15-dihydroxy-7,9,13-trimethyl-16-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Prediction Hob 0.0
Xlogp -0.7
Molecular Formula C44H74O19
Prediction Swissadme 0.0
Inchi Key TVNGRDSDHVARNR-YAQVBUJKSA-N
Fcsp3 1.0
Logs -4.111
Rotatable Bond Count 12.0
Logd 2.297
Compound Name (2S,3S,4R,5R,6S)-2-[(2R)-4-[(1S,2R,4S,6S,7S,8R,9S,12R,13S,15S,16S,18R)-6,15-dihydroxy-7,9,13-trimethyl-16-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Prediction Hob Swissadme 0.0
Exact Mass 906.482
Formal Charge 0.0
Monoisotopic Mass 906.482
Hydrogen Bond Acceptor Count 19.0
Molecular Weight 907.0
Covalent Unit Count 1.0
Total Atom Stereocenter Count 27.0
Total Bond Stereocenter Count 0.0
Esol -4.199253400000005
Inchi InChI=1S/C44H74O19/c1-18(15-57-40-37(54)34(51)32(49)28(14-45)61-40)7-10-44(56)19(2)30-27(63-44)12-23-21-6-5-20-11-26(24(46)13-43(20,4)22(21)8-9-42(23,30)3)60-41-38(55)35(52)33(50)29(62-41)17-59-39-36(53)31(48)25(47)16-58-39/h18-41,45-56H,5-17H2,1-4H3/t18-,19+,20-,21+,22-,23-,24+,25+,26+,27+,28+,29+,30+,31-,32+,33+,34-,35-,36+,37+,38+,39-,40+,41+,42+,43+,44+/m1/s1
Smiles C[C@H]1[C@H]2[C@H](C[C@H]3[C@@]2(CC[C@@H]4[C@@H]3CC[C@H]5[C@@]4(C[C@@H]([C@H](C5)O[C@@H]6[C@H]([C@@H]([C@H]([C@@H](O6)CO[C@@H]7[C@H]([C@@H]([C@H](CO7)O)O)O)O)O)O)O)C)C)O[C@]1(CC[C@@H](C)CO[C@@H]8[C@H]([C@@H]([C@H]([C@@H](O8)CO)O)O)O)O
Nring 6.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Croton Megistocarpus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Geranium Sibiricum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Lagerstroemia Indica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Persea Kusanoi (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Senecio Isatideus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Trigonella Foenum-Graecum (Plant) Rel Props:Source_db:cmaup_ingredients
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