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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
Topological Polar Surface Area 280.0
Hydrogen Bond Donor Count 5.0
Heavy Atom Count 92.0
Isotope Atom Count 0.0
Molecular Complexity 2090.0
Database Name cmaup_ingredients;pubchem
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
Nih Violation True
Prediction Hob 0.0
Xlogp 14.7
Is Pains False
Molecular Formula C71H116O21
Prediction Swissadme 0.0
Inchi Key SUNFNBPOXNNWGR-RQSNGXSLSA-N
Fcsp3 0.8309859154929577
Rotatable Bond Count 34.0
Compound Name Ipomotaoside C
Prediction Hob Swissadme 0.0
Exact Mass 1304.8
Formal Charge 0.0
Brenk Violation True
Monoisotopic Mass 1304.8
Hydrogen Bond Acceptor Count 21.0
Molecular Weight 1305.7
Covalent Unit Count 1.0
Total Atom Stereocenter Count 21.0
Total Bond Stereocenter Count 1.0
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
Defined Bond Stereocenter Count 1.0

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