[(1S,2S,4S,5S,6R,10S)-5-hydroxy-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
PubChem CID: 101937998
Connections displayed (default: 10).
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| Topological Polar Surface Area | 208.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 896.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1S,2S,4S,5S,6R,10S)-5-hydroxy-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | -1.3 |
| Molecular Formula | C24H28O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KBOTWAVXBMSURT-UTOUBEBWSA-N |
| Fcsp3 | 0.5416666666666666 |
| Logs | -2.636 |
| Rotatable Bond Count | 8.0 |
| Logd | 0.058 |
| Compound Name | [(1S,2S,4S,5S,6R,10S)-5-hydroxy-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 524.153 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 524.153 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 524.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.8836450000000005 |
| Inchi | InChI=1S/C24H28O13/c25-8-14-18(30)19(31)20(32)23(35-14)36-22-16-11(5-6-33-22)17(29)21-24(16,37-21)9-34-15(28)4-2-10-1-3-12(26)13(27)7-10/h1-7,11,14,16-23,25-27,29-32H,8-9H2/b4-2+/t11-,14-,16-,17+,18-,19+,20-,21+,22+,23+,24-/m1/s1 |
| Smiles | C1=CO[C@H]([C@H]2[C@@H]1[C@@H]([C@H]3[C@@]2(O3)COC(=O)/C=C/C4=CC(=C(C=C4)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Achillea Millefolium (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Peumus Boldus (Plant) Rel Props:Source_db:cmaup_ingredients