[(1S,2S,4S,5R,6R,10R)-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] (Z)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
PubChem CID: 162891139
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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 | 912.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1S,2S,4S,5R,6R,10R)-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] (Z)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | -0.9 |
| Molecular Formula | C25H30O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LRHHPZILMPIMIY-JMJTVUIQSA-N |
| Fcsp3 | 0.56 |
| Logs | -2.711 |
| Rotatable Bond Count | 9.0 |
| Logd | 0.177 |
| Compound Name | [(1S,2S,4S,5R,6R,10R)-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] (Z)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 538.169 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 538.169 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 538.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.10935450526316 |
| Inchi | InChI=1S/C25H30O13/c1-33-14-4-2-11(8-13(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/h2-8,12,15,17-24,26-28,30-32H,9-10H2,1H3/b5-3-/t12-,15-,17-,18-,19+,20-,21-,22+,23-,24+,25-/m1/s1 |
| Smiles | COC1=C(C=C(C=C1)/C=C\C(=O)O[C@@H]2[C@@H]3C=CO[C@@H]([C@@H]3[C@@]4([C@H]2O4)CO)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Veronicastrum Sibiricum (Plant) Rel Props:Source_db:cmaup_ingredients