[(1R,4aR,5S,7R)-4a,5-dihydroxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl] (Z)-3-phenylprop-2-enoate
PubChem CID: 24085834
Connections displayed (default: 10).
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| Compound Synonyms | Prestwick2_000988, HMS1571E17 |
|---|---|
| Topological Polar Surface Area | 175.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 811.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(1R,4aR,5S,7R)-4a,5-dihydroxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl] (Z)-3-phenylprop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | -0.6 |
| Molecular Formula | C24H30O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KVRQGMOSZKPBNS-FOSABISFSA-N |
| Fcsp3 | 0.5416666666666666 |
| Logs | -2.107 |
| Rotatable Bond Count | 7.0 |
| Logd | 0.342 |
| Compound Name | [(1R,4aR,5S,7R)-4a,5-dihydroxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl] (Z)-3-phenylprop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 494.179 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 494.179 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 494.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.1864137428571437 |
| Inchi | InChI=1S/C24H30O11/c1-23(35-16(27)8-7-13-5-3-2-4-6-13)11-15(26)24(31)9-10-32-22(20(23)24)34-21-19(30)18(29)17(28)14(12-25)33-21/h2-10,14-15,17-22,25-26,28-31H,11-12H2,1H3/b8-7-/t14?,15-,17?,18?,19?,20?,21?,22+,23+,24-/m0/s1 |
| Smiles | C[C@]1(C[C@@H]([C@@]2(C1[C@H](OC=C2)OC3C(C(C(C(O3)CO)O)O)O)O)O)OC(=O)/C=C\C4=CC=CC=C4 |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Eucommia Ulmoides (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Harpagophytum Procumbens (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Scrophularia Buergeriana (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Scrophularia Ningpoensis (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Scrophularia Nodosa (Plant) Rel Props:Source_db:cmaup_ingredients