[(1R,4S)-5-oxabicyclo[2.1.1]hex-2-en-6-yl] (5aR,11aS,12S)-1,12-dihydroxy-5a,6,11a,12-tetrahydrochromeno[3,2-b]chromene-7-carboxylate
PubChem CID: 162943265
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 94.5 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 683.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(1R,4S)-5-oxabicyclo[2.1.1]hex-2-en-6-yl] (5aR,11aS,12S)-1,12-dihydroxy-5a,6,11a,12-tetrahydrochromeno[3,2-b]chromene-7-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 2.1 |
| Molecular Formula | C22H18O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OHAIRVQDXRWIFM-IFQPQTQKSA-N |
| Fcsp3 | 0.3181818181818182 |
| Logs | -4.462 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.9 |
| Compound Name | [(1R,4S)-5-oxabicyclo[2.1.1]hex-2-en-6-yl] (5aR,11aS,12S)-1,12-dihydroxy-5a,6,11a,12-tetrahydrochromeno[3,2-b]chromene-7-carboxylate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 394.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 394.105 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 394.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.741556696551725 |
| Inchi | InChI=1S/C22H18O7/c23-12-4-2-6-14-18(12)19(24)21-17(26-14)9-11-10(3-1-5-13(11)28-21)22(25)29-20-15-7-8-16(20)27-15/h1-8,15-17,19-21,23-24H,9H2/t15-,16+,17-,19+,20?,21-/m1/s1 |
| Smiles | C1[C@@H]2[C@H]([C@H](C3=C(C=CC=C3O2)O)O)OC4=CC=CC(=C41)C(=O)OC5[C@H]6C=C[C@@H]5O6 |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Lactiflora (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Attalea Excelsa (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Catalpa Ovata (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Citrus Hassaku (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Coutarea Latifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Crepidiastrum Sonchifolium (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Dipsacus Asper (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Duguetia Calycina (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Eriostemon Spicatus (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Garcinia Pyrifera (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Greenwayodendron Oliveri (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Hymenothrix Wislizenii (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Jacaranda Chelonia (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Ophryosporus Floribundus (Plant) Rel Props:Source_db:cmaup_ingredients - 15. Outgoing r'ship
FOUND_INto/from Payena Lucida (Plant) Rel Props:Source_db:cmaup_ingredients - 16. Outgoing r'ship
FOUND_INto/from Phalaris Canariensis (Plant) Rel Props:Source_db:cmaup_ingredients - 17. Outgoing r'ship
FOUND_INto/from Plumbagella Micrantha (Plant) Rel Props:Source_db:cmaup_ingredients - 18. Outgoing r'ship
FOUND_INto/from Pteridium Aquilinum (Plant) Rel Props:Source_db:cmaup_ingredients - 19. Outgoing r'ship
FOUND_INto/from Rivina Humilis (Plant) Rel Props:Source_db:cmaup_ingredients - 20. Outgoing r'ship
FOUND_INto/from Samadera Indica (Plant) Rel Props:Source_db:cmaup_ingredients - 21. Outgoing r'ship
FOUND_INto/from Tanacetum Parthenifolium (Plant) Rel Props:Source_db:cmaup_ingredients