methyl (2S,3R,4S)-4-[[(1R)-6,7-dihydroxy-2-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-3-ethenyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate
PubChem CID: 163190322
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 225.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 50.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1250.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | methyl (2S,3R,4S)-4-[[(1R)-6,7-dihydroxy-2-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-3-ethenyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 1.4 |
| Molecular Formula | C35H41NO14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LISNXLPORWEKGF-GCLWJJCMSA-N |
| Fcsp3 | 0.4285714285714285 |
| Logs | -2.794 |
| Rotatable Bond Count | 11.0 |
| Logd | 1.95 |
| Compound Name | methyl (2S,3R,4S)-4-[[(1R)-6,7-dihydroxy-2-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-3-ethenyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 699.253 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 699.253 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 699.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.4142772000000035 |
| Inchi | InChI=1S/C35H41NO14/c1-4-19-21(22(33(45)47-3)16-48-34(19)50-35-32(44)31(43)30(42)28(15-37)49-35)13-23-20-14-26(40)25(39)12-18(20)9-10-36(23)29(41)8-6-17-5-7-24(38)27(11-17)46-2/h4-8,11-12,14,16,19,21,23,28,30-32,34-35,37-40,42-44H,1,9-10,13,15H2,2-3H3/b8-6+/t19-,21+,23-,28-,30-,31+,32-,34+,35-/m1/s1 |
| Smiles | COC1=C(C=CC(=C1)/C=C/C(=O)N2CCC3=CC(=C(C=C3[C@H]2C[C@H]4[C@H]([C@@H](OC=C4C(=O)OC)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C=C)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Carapichea Ipecacuanha (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Tragopogon Porrifolius (Plant) Rel Props:Source_db:cmaup_ingredients