Sesamoside
PubChem CID: 3082856
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| Compound Synonyms | Sesamoside, 117479-87-5, Oxireno[4,5]cyclopenta[1,2-c]pyran-5-carboxylic acid, 2-(beta-D-glucopyranosyloxy)-1a,1b,2,5a,6,6a-hexahydro-5a,6-dihydroxy-1a-methyl-, methyl ester, (1aR,1bS,2S,5aR,6R,6aS)-, methyl (1S,2R,4S,5R,6R,10S)-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, 2-(beta-D-Glucopyranosyloxy)-1a,1b,2,5a,6,6a-hexahydro-5a,6-dihydroxy-1a-methyloxireno(4,5)cyclopenta(1,2-c)pyran-5-carboxylic acid methyl ester. (1aR-(1aalpha,1bbeta,2beta,5abeta,6beta,6aalpha))-, Oxireno(4,5)cyclopenta(1,2-c)pyran-5-carboxylic acid, 2-(beta-D-glucopyranosyloxy)-1a,1b,2,5a,6,6a-hexahydro-5a,6-dihydroxy-1a-methyl-, methyl ester. (1aR-(1aalpha,1bbeta,2beta,5abeta,6beta,6aalpha))-, Methyl (1S,2R,4S,5R,6R,10S)-5,6-dihydroxy-2-methyl-10-(((2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)-3,9-dioxatricyclo(4.4.0.0,)dec-7-ene-7-carboxylic acid, methyl (1S,2R,4S,5R,6R,10S)-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, Methyl (1S,2R,4S,5R,6R,10S)-5,6-dihydroxy-2-methyl-10-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0,]dec-7-ene-7-carboxylic acid, Sesamoside (Standard), Q2S45L3ZVB, CHEMBL2048637, SCHEMBL26561978, HY-N0412R, DTXSID00922430, HY-N0412, SEA47987, MFCD20274707, s9405, AKOS032946156, CCG-268887, DA-77808, MS-27371, CS-0008942, METHYL (1S,2R,4S,5R,6R,10S)-5,6-DIHYDROXY-2-METHYL-10-{[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}-3,9-DIOXATRICYCLO[4.4.0.0(2),?]DEC-7-ENE-7-CARBOXYLATE, Methyl 2-(hexopyranosyloxy)-5a,6-dihydroxy-1a-methyl-1a,1b,2,5a,6,6a-hexahydrooxireno[4,5]cyclopenta[1,2-c]pyran-5-carboxylate, Oxireno[4,5]cyclopenta[1,2-c]pyran-5-carboxylic acid, 2-(beta-D-glucopyranosyloxy)-1a,1b,2,5a,6,6a-hexahydro-5a,6-dihydroxy-1a-methyl-, methyl ester, [1aR-(1aalpha,1bbeta,2beta,5abeta,6beta,6aalpha)]- |
|---|---|
| Prediction Swissadme | 0.0 |
| Topological Polar Surface Area | 188.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Inchi Key | XZVXEPPPQBLGMQ-HISQCTEXSA-N |
| Fcsp3 | 0.8235294117647058 |
| Rotatable Bond Count | 5.0 |
| Heavy Atom Count | 29.0 |
| Compound Name | Sesamoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 420.127 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 420.127 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 713.0 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 420.4 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | methyl (1S,2R,4S,5R,6R,10S)-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 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 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@@]12[C@H]3[C@@H](OC=C([C@]3([C@@H]([C@@H]1O2)O)O)C(=O)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O |
| Xlogp | -3.1 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C17H24O12 |
- 1. Outgoing r'ship
FOUND_INto/from Phlomis Umbrosa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Phlomoides Rotata (Plant) Rel Props:Source_db:cmaup_ingredients