Pteroside T
PubChem CID: 101324858
Connections displayed (default: 10).
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| Compound Synonyms | Pteroside T, AKOS040734636 |
|---|---|
| Topological Polar Surface Area | 157.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 572.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (2S,3S)-3-hydroxy-5-(hydroxymethyl)-2,7-dimethyl-6-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-2,3-dihydroinden-1-one |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | -1.4 |
| Is Pains | False |
| Molecular Formula | C20H28O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LRNTYOVTZADMMX-NLKQLHMRSA-N |
| Fcsp3 | 0.65 |
| Rotatable Bond Count | 6.0 |
| Compound Name | Pteroside T |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 412.173 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 412.173 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 412.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.265900448275863 |
| Inchi | InChI=1S/C20H28O9/c1-8-11(10(6-21)5-12-14(8)16(24)9(2)15(12)23)3-4-28-20-19(27)18(26)17(25)13(7-22)29-20/h5,9,13,15,17-23,25-27H,3-4,6-7H2,1-2H3/t9-,13+,15-,17+,18-,19+,20+/m0/s1 |
| Smiles | C[C@H]1[C@@H](C2=C(C1=O)C(=C(C(=C2)CO)CCO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pteris Fauriei (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Pteris Inaequalis (Plant) Rel Props:Source_db:cmaup_ingredients