Ipomotaoside B
PubChem CID: 50901029
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| Compound Synonyms | Ipomotaoside B, CHEBI:70319, CHEMBL1631410, (S)-jalapinolic acid 11-O-(2-O-trans-cinnamoyl)-[(4-O-n-dodecanoyl)]-alpha-L-rhamnopyranosyl-(1->4)-O-(2-O-n-dodecanoyl)-alpha-L-rhamnopyranosyl-(1->4)-O-alpha-L-rhamnopyranosyl-(1->2)-O-beta-D-fucopyranoside 1,2'' ester, ((2S,3R,4R,5R,6S)-6-((2S,3R,4R,5R,6S)-5-dodecanoyloxy-4-hydroxy-2-methyl-6-(((1R,3S,5S,6R,7R,8R,20S,22R,24R,25R,26S)-7,25,26-trihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo(20.4.0.03,8)hexacosan-6-yl)oxy)oxan-3-yl)oxy-4-hydroxy-2-methyl-5-((E)-3-phenylprop-2-enoyl)oxyoxan-3-yl) dodecanoate, (S)-jalapinolic acid 11-O-(2-O-trans-cinnamoyl)-((4-O-n-dodecanoyl))-alpha-L-rhamnopyranosyl-(1->4)-O-(2-O-n-dodecanoyl)-alpha-L-rhamnopyranosyl-(1->4)-O-alpha-L-rhamnopyranosyl-(1->2)-O-beta-D-fucopyranoside 1,2'' ester, [(2S,3R,4R,5R,6S)-6-[(2S,3R,4R,5R,6S)-5-dodecanoyloxy-4-hydroxy-2-methyl-6-[[(1R,3S,5S,6R,7R,8R,20S,22R,24R,25R,26S)-7,25,26-trihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl]oxy]oxan-3-yl]oxy-4-hydroxy-2-methyl-5-[(E)-3-phenylprop-2-enoyl]oxyoxan-3-yl] dodecanoate, BDBM50332940, Q27138661, (S)-jalapinolic acid 11-O-(2-O-trans-cinnamoyl)-[(4-O-n-dodecanoyl)]-alpha-L-rhamnopyranosyl-(1->4)-O-(2-O-n-dodecanoyl)-alpha-L-rhamnopyranosyl-(1->4)-O-alpha-L-rhamnopyranosyl-(1->2)-O-beta-D-fucopyranoside 1,2'''' ester |
|---|---|
| Topological Polar Surface Area | 280.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 94.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2130.0 |
| 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-dodecanoyloxy-4-hydroxy-2-methyl-6-[[(1R,3S,5S,6R,7R,8R,20S,22R,24R,25R,26S)-7,25,26-trihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl]oxy]oxan-3-yl]oxy-4-hydroxy-2-methyl-5-[(E)-3-phenylprop-2-enoyl]oxyoxan-3-yl] dodecanoate |
| Prediction Hob | 0.0 |
| Xlogp | 15.8 |
| Molecular Formula | C73H120O21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FSDJTONUQZBFFY-QSAXEEFWSA-N |
| Fcsp3 | 0.8356164383561644 |
| Logs | -6.481 |
| Rotatable Bond Count | 36.0 |
| Logd | 5.537 |
| Compound Name | Ipomotaoside B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1332.83 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1332.83 |
| Hydrogen Bond Acceptor Count | 21.0 |
| Molecular Weight | 1333.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 21.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -15.702934442553188 |
| Inchi | InChI=1S/C73H120O21/c1-8-11-14-16-18-20-24-28-36-43-54(74)88-63-49(5)84-71(67(60(63)80)91-57(77)47-46-52-39-33-31-34-40-52)92-64-50(6)85-72(68(61(64)81)89-55(75)44-37-29-25-21-19-17-15-12-9-2)93-65-51(7)86-73-69(62(65)82)90-56(76)45-38-30-26-22-23-27-35-42-53(41-32-13-10-3)87-70-66(94-73)59(79)58(78)48(4)83-70/h31,33-34,39-40,46-51,53,58-73,78-82H,8-30,32,35-38,41-45H2,1-7H3/b47-46+/t48-,49+,50+,51+,53+,58+,59+,60-,61-,62-,63+,64+,65+,66-,67-,68-,69-,70+,71+,72+,73+/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)CCCCCCCCCCC)O[C@H]4[C@@H](O[C@@H]5[C@@H]([C@@H]4O)OC(=O)CCCCCCCCC[C@@H](O[C@H]6[C@H](O5)[C@H]([C@H]([C@H](O6)C)O)O)CCCCC)C)C)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ipomoea Batatas (Plant) Rel Props:Source_db:cmaup_ingredients