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Ipomotaoside C

PubChem CID: 50901030

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Compound Synonyms Ipomotaoside C, CHEBI:70320, (S)-jalapinolic acid 11-O-(2-O-trans-cinnamoyl)-[(4-O-n-dodecanoyl)]-alpha-L-rhamnopyranosyl-(1->4)-O-(2-O-n-decanoyl)-alpha-L-rhamnopyranosyl-(1->4)-O-alpha-L-rhamnopyranosyl-(1->2)-O-beta-D-fucopyranoside 1,3'' ester, ((2S,3R,4R,5R,6S)-6-((2S,3R,4R,5R,6S)-5-decanoyloxy-4-hydroxy-2-methyl-6-(((1S,3R,4S,5R,6R,8R,10S,22S,23S,24S,26R)-4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo(20.3.1.03,8)hexacosan-23-yl)oxy)oxan-3-yl)oxy-4-hydroxy-2-methyl-5-((E)-3-phenylprop-2-enoyl)oxyoxan-3-yl) dodecanoate, (S)-Jalapinolate 11-O-(2-O-trans-cinnamoyl)-((4-O-N-dodecanoyl))-a-L-rhamnopyranosyl-(1->4)-O-(2-O-N-decanoyl)-a-L-rhamnopyranosyl-(1->4)-O-a-L-rhamnopyranosyl-(1->2)-O-b-D-fucopyranoside 1,3'' ester, (S)-Jalapinolate 11-O-(2-O-trans-cinnamoyl)-((4-O-N-dodecanoyl))-alpha-L-rhamnopyranosyl-(1->4)-O-(2-O-N-decanoyl)-alpha-L-rhamnopyranosyl-(1->4)-O-alpha-L-rhamnopyranosyl-(1->2)-O-beta-D-fucopyranoside 1,3'' ester, (S)-Jalapinolate 11-O-(2-O-trans-cinnamoyl)-((4-O-N-dodecanoyl))-I+--L-rhamnopyranosyl-(1->4)-O-(2-O-N-decanoyl)-I+--L-rhamnopyranosyl-(1->4)-O-I+--L-rhamnopyranosyl-(1->2)-O-I2-D-fucopyranoside 1,3'' ester, (S)-Jalapinolate 11-O-(2-O-trans-cinnamoyl)-[(4-O-N-dodecanoyl)]-a-L-rhamnopyranosyl-(1->4)-O-(2-O-N-decanoyl)-a-L-rhamnopyranosyl-(1->4)-O-a-L-rhamnopyranosyl-(1->2)-O-b-D-fucopyranoside 1,3'' ester, (S)-Jalapinolate 11-O-(2-O-trans-cinnamoyl)-[(4-O-N-dodecanoyl)]-alpha-L-rhamnopyranosyl-(1->4)-O-(2-O-N-decanoyl)-alpha-L-rhamnopyranosyl-(1->4)-O-alpha-L-rhamnopyranosyl-(1->2)-O-beta-D-fucopyranoside 1,3'' ester, (S)-Jalapinolate 11-O-(2-O-trans-cinnamoyl)-[(4-O-N-dodecanoyl)]-I+--L-rhamnopyranosyl-(1->4)-O-(2-O-N-decanoyl)-I+--L-rhamnopyranosyl-(1->4)-O-I+--L-rhamnopyranosyl-(1->2)-O-I2-D-fucopyranoside 1,3'' ester, (S)-Jalapinolic acid 11-O-(2-O-trans-cinnamoyl)-((4-O-N-dodecanoyl))-a-L-rhamnopyranosyl-(1->4)-O-(2-O-N-decanoyl)-a-L-rhamnopyranosyl-(1->4)-O-a-L-rhamnopyranosyl-(1->2)-O-b-D-fucopyranoside 1,3'' ester, (S)-Jalapinolic acid 11-O-(2-O-trans-cinnamoyl)-((4-O-N-dodecanoyl))-alpha-L-rhamnopyranosyl-(1->4)-O-(2-O-N-decanoyl)-alpha-L-rhamnopyranosyl-(1->4)-O-alpha-L-rhamnopyranosyl-(1->2)-O-beta-D-fucopyranoside 1,3'' ester, (S)-Jalapinolic acid 11-O-(2-O-trans-cinnamoyl)-((4-O-N-dodecanoyl))-I+--L-rhamnopyranosyl-(1->4)-O-(2-O-N-decanoyl)-I+--L-rhamnopyranosyl-(1->4)-O-I+--L-rhamnopyranosyl-(1->2)-O-I2-D-fucopyranoside 1,3'' ester, (S)-Jalapinolic acid 11-O-(2-O-trans-cinnamoyl)-[(4-O-N-dodecanoyl)]-a-L-rhamnopyranosyl-(1->4)-O-(2-O-N-decanoyl)-a-L-rhamnopyranosyl-(1->4)-O-a-L-rhamnopyranosyl-(1->2)-O-b-D-fucopyranoside 1,3'' ester, (S)-Jalapinolic acid 11-O-(2-O-trans-cinnamoyl)-[(4-O-N-dodecanoyl)]-I+--L-rhamnopyranosyl-(1->4)-O-(2-O-N-decanoyl)-I+--L-rhamnopyranosyl-(1->4)-O-I+--L-rhamnopyranosyl-(1->2)-O-I2-D-fucopyranoside 1,3'' ester, [(2S,3R,4R,5R,6S)-6-[(2S,3R,4R,5R,6S)-5-decanoyloxy-4-hydroxy-2-methyl-6-[[(1S,3R,4S,5R,6R,8R,10S,22S,23S,24S,26R)-4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-23-yl]oxy]oxan-3-yl]oxy-4-hydroxy-2-methyl-5-[(E)-3-phenylprop-2-enoyl]oxyoxan-3-yl] dodecanoate, CHEMBL1631411, Q27138662
Prediction Swissadme 0.0
Topological Polar Surface Area 280.0
Hydrogen Bond Donor Count 5.0
Inchi Key SUNFNBPOXNNWGR-RQSNGXSLSA-N
Fcsp3 0.8309859154929577
Rotatable Bond Count 34.0
Heavy Atom Count 92.0
Compound Name Ipomotaoside C
Prediction Hob Swissadme 0.0
Exact Mass 1304.8
Formal Charge 0.0
Monoisotopic Mass 1304.8
Isotope Atom Count 0.0
Molecular Complexity 2090.0
Hydrogen Bond Acceptor Count 21.0
Molecular Weight 1305.7
Database Name cmaup_ingredients;pubchem
Covalent Unit Count 1.0
Defined Atom Stereocenter Count 21.0
Iupac Name [(2S,3R,4R,5R,6S)-6-[(2S,3R,4R,5R,6S)-5-decanoyloxy-4-hydroxy-2-methyl-6-[[(1S,3R,4S,5R,6R,8R,10S,22S,23S,24S,26R)-4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-23-yl]oxy]oxan-3-yl]oxy-4-hydroxy-2-methyl-5-[(E)-3-phenylprop-2-enoyl]oxyoxan-3-yl] dodecanoate
Total Atom Stereocenter Count 21.0
Total Bond Stereocenter Count 1.0
Prediction Hob 0.0
Esol -14.981626469565215
Inchi InChI=1S/C71H116O21/c1-8-11-14-16-18-19-23-27-34-41-52(72)86-61-47(5)83-70(66(58(61)78)89-55(75)45-44-50-37-31-29-32-38-50)90-62-48(6)84-71(67(59(62)79)88-54(74)43-36-26-21-17-15-12-9-2)91-63-49(7)82-68-60(80)64(63)87-53(73)42-35-28-24-20-22-25-33-40-51(39-30-13-10-3)85-69-65(92-68)57(77)56(76)46(4)81-69/h29,31-32,37-38,44-49,51,56-71,76-80H,8-28,30,33-36,39-43H2,1-7H3/b45-44+/t46-,47+,48+,49+,51+,56+,57+,58-,59-,60-,61+,62+,63+,64+,65-,66-,67-,68+,69+,70+,71+/m1/s1
Smiles CCCCCCCCCCCC(=O)O[C@H]1[C@@H](O[C@H]([C@@H]([C@@H]1O)OC(=O)/C=C/C2=CC=CC=C2)O[C@H]3[C@@H](O[C@H]([C@@H]([C@@H]3O)OC(=O)CCCCCCCCC)O[C@H]4[C@@H](O[C@@H]5[C@@H]([C@@H]4OC(=O)CCCCCCCCC[C@@H](O[C@H]6[C@H](O5)[C@H]([C@H]([C@H](O6)C)O)O)CCCCC)O)C)C)C
Xlogp 14.7
Defined Bond Stereocenter Count 1.0
Molecular Formula C71H116O21

  • 1. Outgoing r'ship FOUND_IN to/from Ipomoea Batatas (Plant) Rel Props:Source_db:cmaup_ingredients
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