(1S,4aS,7aS)-7-(hydroxymethyl)-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid
PubChem CID: 133612281
Connections displayed (default: 10).
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| Topological Polar Surface Area | 166.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 602.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1S,4aS,7aS)-7-(hydroxymethyl)-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | -2.7 |
| Is Pains | False |
| Molecular Formula | C16H22O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZJDOESGVOWAULF-TYULLNMFSA-N |
| Fcsp3 | 0.6875 |
| Rotatable Bond Count | 5.0 |
| Compound Name | (1S,4aS,7aS)-7-(hydroxymethyl)-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 374.121 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 374.121 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 374.34 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.14882040000000046 |
| Inchi | InChI=1S/C16H22O10/c17-3-6-1-2-7-8(14(22)23)5-24-15(10(6)7)26-16-13(21)12(20)11(19)9(4-18)25-16/h1,5,7,9-13,15-21H,2-4H2,(H,22,23)/t7-,9?,10-,11?,12?,13?,15+,16?/m1/s1 |
| Smiles | C1C=C([C@@H]2[C@H]1C(=CO[C@H]2OC3C(C(C(C(O3)CO)O)O)O)C(=O)O)CO |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Eucommia Ulmoides (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Oldenlandia Diffusa (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Plantago Asiatica (Plant) Rel Props:Source_db:cmaup_ingredients