7,8-Dehydropenstemonoside
PubChem CID: 70690437
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| Compound Synonyms | 7,8-Dehydropenstemonoside, CHEMBL2048635 |
|---|---|
| Topological Polar Surface Area | 155.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 631.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | methyl (1S,4aS,5R,7aS)-5-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | -2.2 |
| Is Pains | False |
| Molecular Formula | C17H24O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZDZSVXGUBMNYJD-LPGRTNKPSA-N |
| Fcsp3 | 0.7058823529411765 |
| Rotatable Bond Count | 5.0 |
| Compound Name | 7,8-Dehydropenstemonoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 388.137 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 388.137 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 388.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.5318878000000005 |
| Inchi | InChI=1S/C17H24O10/c1-6-3-8(19)11-7(15(23)24-2)5-25-16(10(6)11)27-17-14(22)13(21)12(20)9(4-18)26-17/h3,5,8-14,16-22H,4H2,1-2H3/t8-,9-,10-,11+,12-,13+,14-,16+,17+/m1/s1 |
| Smiles | CC1=C[C@H]([C@H]2[C@@H]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 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Phlomoides Rotata (Plant) Rel Props:Source_db:cmaup_ingredients