[(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]decan-5-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
PubChem CID: 163003365
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| Topological Polar Surface Area | 197.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 870.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]decan-5-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | -1.1 |
| Molecular Formula | C25H32O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UNLUMIAUTMNYAF-WDXKYWDXSA-N |
| Fcsp3 | 0.64 |
| Logs | -3.003 |
| Rotatable Bond Count | 9.0 |
| Logd | 0.486 |
| Compound Name | [(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]decan-5-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 540.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 540.184 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 540.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.0399537052631596 |
| Inchi | InChI=1S/C25H32O13/c1-33-14-8-11(2-4-13(14)28)3-5-16(29)36-21-12-6-7-34-23(17(12)25(10-27)22(21)38-25)37-24-20(32)19(31)18(30)15(9-26)35-24/h2-5,8,12,15,17-24,26-28,30-32H,6-7,9-10H2,1H3/b5-3+/t12-,15?,17-,18+,19?,20+,21+,22+,23+,24+,25-/m1/s1 |
| Smiles | COC1=C(C=CC(=C1)/C=C/C(=O)O[C@H]2[C@@H]3CCO[C@H]([C@@H]3[C@@]4([C@H]2O4)CO)O[C@H]5[C@H](C([C@H](C(O5)CO)O)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Catalpa Ovata (Plant) Rel Props:Source_db:cmaup_ingredients