(1R,4aR,7aR)-7-[[(E,6R)-8-hydroxy-2,6-dimethyloct-2-enoyl]oxymethyl]-1-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid
PubChem CID: 163033585
Connections displayed (default: 10).
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| Topological Polar Surface Area | 181.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 927.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1R,4aR,7aR)-7-[[(E,6R)-8-hydroxy-2,6-dimethyloct-2-enoyl]oxymethyl]-1-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 0.1 |
| Molecular Formula | C26H38O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NQPIYCYOLSTBTM-YHQPQHOQSA-N |
| Fcsp3 | 0.6923076923076923 |
| Logs | -1.877 |
| Rotatable Bond Count | 13.0 |
| Logd | 1.011 |
| Compound Name | (1R,4aR,7aR)-7-[[(E,6R)-8-hydroxy-2,6-dimethyloct-2-enoyl]oxymethyl]-1-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 542.236 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 542.236 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 542.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.402683600000001 |
| Inchi | InChI=1S/C26H38O12/c1-13(9-10-27)5-4-6-14(2)23(33)35-11-15-7-8-16-17(22(31)32)12-36-24(18(15)16)37-26-21(30)19(28)20(29)25(34-3)38-26/h6-7,12-13,16,18-21,24-30H,4-5,8-11H2,1-3H3,(H,31,32)/b14-6+/t13-,16+,18+,19+,20+,21-,24-,25+,26-/m1/s1 |
| Smiles | C[C@H](CC/C=C(\C)/C(=O)OCC1=CC[C@@H]2[C@H]1[C@H](OC=C2C(=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)OC)O)O)O)CCO |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Caragana Sinica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Genista Tinctoria (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Saprosma Scortechinii (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Tanacetum Cinerariifolium (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Tetragonia Tetragonioides (Plant) Rel Props:Source_db:cmaup_ingredients