7-Epiphlomiol
PubChem CID: 24721557
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| Compound Synonyms | 7-Epiphlomiol, 7-Epi-phlomiol, 55732-45-1, methyl (1S,4aR,5R,6R,7S,7aS)-4a,5,6,7,7a-pentahydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6-dihydro-1H-cyclopenta[c]pyran-4-carboxylate, Cyclopenta(c)pyran-4-carboxylic acid, 1-(bet-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-4a,5,6,7-tetrahydroxy-7-methyl-, methyl ester, (1S-(1alpha,4aalpha,5alpha,6alpha,7alpha,7aalpha))-, methyl (1S,4aR,5R,6R,7S,7aS)-4a,5,6,7,7a-pentahydroxy-7-methyl-1-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-5,6-dihydro-1H-cyclopenta(c)pyran-4-carboxylate, D85058 |
|---|---|
| Topological Polar Surface Area | 236.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 744.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | methyl (1S,4aR,5R,6R,7S,7aS)-4a,5,6,7,7a-pentahydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6-dihydro-1H-cyclopenta[c]pyran-4-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | -5.2 |
| Molecular Formula | C17H26O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XTIUAZYOQHDVCO-YQPXONIKSA-N |
| Fcsp3 | 0.8235294117647058 |
| Logs | -1.991 |
| Rotatable Bond Count | 5.0 |
| Logd | -1.192 |
| Compound Name | 7-Epiphlomiol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 454.132 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 454.132 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 454.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 0.9362377999999993 |
| Inchi | InChI=1S/C17H26O14/c1-15(25)10(22)11(23)16(26)5(12(24)28-2)4-29-14(17(15,16)27)31-13-9(21)8(20)7(19)6(3-18)30-13/h4,6-11,13-14,18-23,25-27H,3H2,1-2H3/t6-,7-,8+,9-,10-,11-,13+,14+,15+,16-,17+/m1/s1 |
| Smiles | C[C@@]1([C@@H]([C@H]([C@]2([C@@]1([C@@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Phlomis Umbrosa (Plant) Rel Props:Source_db:cmaup_ingredients