(1Z,5R,6S)-5-ethenyl-1-(hydroxymethylidene)-6-[(2S,3S,4R,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]oxy-5,6-dihydro-3H-isochromen-7-one
PubChem CID: 163069321
Connections displayed (default: 10).
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| Topological Polar Surface Area | 146.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 680.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1Z,5R,6S)-5-ethenyl-1-(hydroxymethylidene)-6-[(2S,3S,4R,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]oxy-5,6-dihydro-3H-isochromen-7-one |
| Prediction Hob | 0.0 |
| Xlogp | -2.2 |
| Molecular Formula | C17H20O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JVFPFJLVWUZQBU-VVBKNLFISA-N |
| Fcsp3 | 0.4705882352941176 |
| Logs | -1.211 |
| Rotatable Bond Count | 3.0 |
| Logd | -0.913 |
| Compound Name | (1Z,5R,6S)-5-ethenyl-1-(hydroxymethylidene)-6-[(2S,3S,4R,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]oxy-5,6-dihydro-3H-isochromen-7-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 368.111 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 368.111 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 368.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -0.5648956000000003 |
| Inchi | InChI=1S/C17H20O9/c1-2-7-8-3-4-24-11(6-18)9(8)5-10(19)15(7)25-17-14(22)12(20)13(21)16(23)26-17/h2-3,5-7,12-18,20-23H,1,4H2/b11-6-/t7-,12-,13-,14+,15+,16-,17+/m1/s1 |
| Smiles | C=C[C@H]1[C@@H](C(=O)C=C\2C1=CCO/C2=C\O)O[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)O)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gentiana Crassicaulis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Gentiana Dahurica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Gentiana Lutea (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Gentiana Macrophylla (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Gentiana Manshurica (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Gentiana Rigescens (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Gentiana Scabra (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Gentiana Triflora (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Swertia Angustifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Swertia Macrosperma (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Swertia Pseudochinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Swertia Punicea (Plant) Rel Props:Source_db:cmaup_ingredients