[(2R,5S)-2-(hydroxymethyl)-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-5-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate
PubChem CID: 6325621
Connections displayed (default: 10).
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| Topological Polar Surface Area | 177.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 872.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(2R,5S)-2-(hydroxymethyl)-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-5-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | -0.6 |
| Molecular Formula | C25H30O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SYHPDMZDZYFZLU-JFIRTFCKSA-N |
| Fcsp3 | 0.56 |
| Logs | -3.035 |
| Rotatable Bond Count | 9.0 |
| Logd | 0.258 |
| Compound Name | [(2R,5S)-2-(hydroxymethyl)-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-5-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 522.174 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 522.174 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 522.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.233818600000002 |
| Inchi | InChI=1S/C25H30O12/c1-32-13-5-2-12(3-6-13)4-7-16(28)35-21-14-8-9-33-23(17(14)25(11-27)22(21)37-25)36-24-20(31)19(30)18(29)15(10-26)34-24/h2-9,14-15,17-24,26-27,29-31H,10-11H2,1H3/b7-4+/t14?,15-,17?,18-,19+,20-,21+,22?,23?,24+,25+/m1/s1 |
| Smiles | COC1=CC=C(C=C1)/C=C/C(=O)O[C@H]2C3C=COC(C3[C@]4(C2O4)CO)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 Buddleja Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Hedychium Spicatum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Kaempferia Galanga (Plant) Rel Props:Source_db:cmaup_ingredients