(4S,5R,8S,13S,16S,19R,22R)-8-[(2R,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.04,13.05,10.019,22]docosa-1(21),10-dien-14-one
PubChem CID: 162950656
Connections displayed (default: 10).
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| Topological Polar Surface Area | 92.7 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 946.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (4S,5R,8S,13S,16S,19R,22R)-8-[(2R,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.04,13.05,10.019,22]docosa-1(21),10-dien-14-one |
| Prediction Hob | 0.0 |
| Xlogp | 2.5 |
| Molecular Formula | C28H40O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QANVGLGBLJFUIP-IGYMSIGFSA-N |
| Fcsp3 | 0.8214285714285714 |
| Logs | -5.027 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.372 |
| Compound Name | (4S,5R,8S,13S,16S,19R,22R)-8-[(2R,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.04,13.05,10.019,22]docosa-1(21),10-dien-14-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 504.272 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 504.272 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 504.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.3267440000000015 |
| Inchi | InChI=1S/C28H40O8/c1-15-25(29)21(31-4)12-23(34-15)35-18-9-10-27(2)17(11-18)6-7-19-20(27)8-5-16-13-32-28(3)24(16)22(14-33-28)36-26(19)30/h6,13,15,18-25,29H,5,7-12,14H2,1-4H3/t15-,18+,19+,20+,21-,22-,23+,24-,25-,27+,28+/m1/s1 |
| Smiles | C[C@@H]1[C@H]([C@@H](C[C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CCC5=CO[C@@]6([C@H]5[C@@H](CO6)OC(=O)[C@H]4CC=C3C2)C)C)OC)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Agave Cocui (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Campanula Hypopolia (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Chasmanthera Dependens (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Corydalis Pallida (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Crepis Czerepanovii (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Cylindropuntia Leptocaulis (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Huperzia Selago (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Hymenoxys Grandiflora (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Kielmeyera Rubriflora (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Larix Lyallii (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Maackia Floribunda (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Meliosma Wightii (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Oroxylum Indicum (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Othonna Tagetes (Plant) Rel Props:Source_db:cmaup_ingredients - 15. Outgoing r'ship
FOUND_INto/from Philadelphus Coronarius (Plant) Rel Props:Source_db:cmaup_ingredients - 16. Outgoing r'ship
FOUND_INto/from Polygala Fruticosa (Plant) Rel Props:Source_db:cmaup_ingredients - 17. Outgoing r'ship
FOUND_INto/from Pteris Pedata (Plant) Rel Props:Source_db:cmaup_ingredients - 18. Outgoing r'ship
FOUND_INto/from Pterocarpus Macrocarpus (Plant) Rel Props:Source_db:cmaup_ingredients - 19. Outgoing r'ship
FOUND_INto/from Scandix Pecten-Veneris (Plant) Rel Props:Source_db:cmaup_ingredients - 20. Outgoing r'ship
FOUND_INto/from Senecio Miser (Plant) Rel Props:Source_db:cmaup_ingredients - 21. Outgoing r'ship
FOUND_INto/from Simaba Cuneata (Plant) Rel Props:Source_db:cmaup_ingredients - 22. Outgoing r'ship
FOUND_INto/from Sorbaria Arborea (Plant) Rel Props:Source_db:cmaup_ingredients - 23. Outgoing r'ship
FOUND_INto/from Syzygium Levinei (Plant) Rel Props:Source_db:cmaup_ingredients - 24. Outgoing r'ship
FOUND_INto/from Thalictrum Podocarpum (Plant) Rel Props:Source_db:cmaup_ingredients - 25. Outgoing r'ship
FOUND_INto/from Trichilia Catigua (Plant) Rel Props:Source_db:cmaup_ingredients - 26. Outgoing r'ship
FOUND_INto/from Tripteris Microcarpa (Plant) Rel Props:Source_db:cmaup_ingredients - 27. Outgoing r'ship
FOUND_INto/from Turbina Corymbosa (Plant) Rel Props:Source_db:cmaup_ingredients - 28. Outgoing r'ship
FOUND_INto/from Urginea Riparia (Plant) Rel Props:Source_db:cmaup_ingredients - 29. Outgoing r'ship
FOUND_INto/from Ventilago Madraspatana (Plant) Rel Props:Source_db:cmaup_ingredients - 30. Outgoing r'ship
FOUND_INto/from Vincetoxicum Atratum (Plant) Rel Props:Source_db:cmaup_ingredients