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(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-5-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-[[(1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-6-hydroxy-7,9,13-trimethyl-6-[(3S)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol

PubChem CID: 162808854

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Prediction Swissadme 0.0
Topological Polar Surface Area 584.0
Hydrogen Bond Donor Count 22.0
Inchi Key XICMIEMSNDPOLK-YNIVLLNHSA-N
Fcsp3 0.9705882352941176
Rotatable Bond Count 23.0
Heavy Atom Count 105.0
Compound Name (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-5-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-[[(1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-6-hydroxy-7,9,13-trimethyl-6-[(3S)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
Prediction Hob Swissadme 0.0
Exact Mass 1520.69
Formal Charge 0.0
Monoisotopic Mass 1520.69
Isotope Atom Count 0.0
Molecular Complexity 2840.0
Hydrogen Bond Acceptor Count 37.0
Molecular Weight 1521.6
Database Name cmaup_ingredients;pubchem
Covalent Unit Count 1.0
Defined Atom Stereocenter Count 45.0
Iupac Name (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-5-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-[[(1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-6-hydroxy-7,9,13-trimethyl-6-[(3S)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
Total Atom Stereocenter Count 45.0
Total Bond Stereocenter Count 0.0
Prediction Hob 0.0
Esol -3.3333634000000085
Inchi InChI=1S/C68H112O37/c1-23(20-91-59-49(84)45(80)41(76)33(16-69)96-59)8-13-68(90)24(2)38-32(105-68)15-30-28-7-6-26-14-27(9-11-66(26,4)29(28)10-12-67(30,38)5)95-65-58(104-62-51(86)44(79)39(74)25(3)94-62)53(88)55(36(19-72)99-65)102-64-54(89)57(43(78)35(18-71)98-64)103-63-52(87)47(82)56(101-61-48(83)40(75)31(73)21-92-61)37(100-63)22-93-60-50(85)46(81)42(77)34(17-70)97-60/h6,23-25,27-65,69-90H,7-22H2,1-5H3/t23-,24-,25-,27-,28+,29-,30-,31+,32-,33+,34+,35+,36+,37+,38-,39-,40-,41+,42+,43+,44+,45-,46-,47+,48+,49+,50+,51+,52+,53-,54+,55+,56+,57-,58+,59+,60+,61-,62-,63-,64-,65+,66-,67-,68+/m0/s1
Smiles C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H](CO2)O)O)O)O)O)O)O)O[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)O)O)O)C)C)O[C@@]1(CC[C@H](C)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O
Xlogp -7.0
Defined Bond Stereocenter Count 0.0
Molecular Formula C68H112O37

  • 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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