methyl (2R,5R,6R)-5,6-dihydroxy-2-methyl-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-ene-7-carboxylate
PubChem CID: 24893420
Connections displayed (default: 10).
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| Topological Polar Surface Area | 188.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 713.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | methyl (2R,5R,6R)-5,6-dihydroxy-2-methyl-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-ene-7-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | -3.1 |
| Molecular Formula | C17H24O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XZVXEPPPQBLGMQ-DMOZADJFSA-N |
| Fcsp3 | 0.8235294117647058 |
| Logs | -1.785 |
| Rotatable Bond Count | 5.0 |
| Logd | -1.149 |
| Compound Name | methyl (2R,5R,6R)-5,6-dihydroxy-2-methyl-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-ene-7-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 420.127 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 420.127 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 420.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.15067540000000085 |
| Inchi | InChI=1S/C17H24O12/c1-16-10-15(28-14-9(21)8(20)7(19)6(3-18)27-14)26-4-5(13(23)25-2)17(10,24)11(22)12(16)29-16/h4,6-12,14-15,18-22,24H,3H2,1-2H3/t6-,7-,8+,9-,10?,11-,12?,14+,15?,16-,17+/m1/s1 |
| Smiles | C[C@@]12C(O1)[C@H]([C@]3(C2C(OC=C3C(=O)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Phlomis Mongolica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Phlomoides Rotata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Sesamum Indicum (Plant) Rel Props:Source_db:cmaup_ingredients