[(1S,2R,4S,5R,6S,9S,10S,11R)-2-hydroxy-2,6,11-trimethyl-7-oxo-8,12,13-trioxatetracyclo[9.2.2.01,10.05,9]pentadec-14-en-4-yl] 3-methylbutanoate
PubChem CID: 14021422
Connections displayed (default: 10).
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| Topological Polar Surface Area | 91.3 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 702.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1S,2R,4S,5R,6S,9S,10S,11R)-2-hydroxy-2,6,11-trimethyl-7-oxo-8,12,13-trioxatetracyclo[9.2.2.01,10.05,9]pentadec-14-en-4-yl] 3-methylbutanoate |
| Prediction Hob | 1.0 |
| Xlogp | 1.9 |
| Molecular Formula | C20H28O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DMCKVYCFRJNFGZ-MLBSSZIMSA-N |
| Fcsp3 | 0.8 |
| Logs | -4.137 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.645 |
| Compound Name | [(1S,2R,4S,5R,6S,9S,10S,11R)-2-hydroxy-2,6,11-trimethyl-7-oxo-8,12,13-trioxatetracyclo[9.2.2.01,10.05,9]pentadec-14-en-4-yl] 3-methylbutanoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 380.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 380.184 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 380.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.119109400000001 |
| Inchi | InChI=1S/C20H28O7/c1-10(2)8-13(21)24-12-9-19(5,23)20-7-6-18(4,26-27-20)16(20)15-14(12)11(3)17(22)25-15/h6-7,10-12,14-16,23H,8-9H2,1-5H3/t11-,12-,14+,15-,16-,18+,19+,20-/m0/s1 |
| Smiles | C[C@H]1[C@@H]2[C@H](C[C@@]([C@]34C=C[C@]([C@@H]3[C@H]2OC1=O)(OO4)C)(C)O)OC(=O)CC(C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Acanthothamnus Aphyllus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Achillea Magnifica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Arnebia Decumbens (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Artabotrys Uncinatus (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Berkheya Rhapontica (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Cephalotaxus Hainanensis (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Cladrastis Kentukea (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Clerodendrum Cyrtophyllum (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Crinum Stuhlmannii (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Dracaena Ombet (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Ferula Gummosa (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Glycosmis Puberula (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Iryanthera Polyneura (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Myrica Arborea (Plant) Rel Props:Source_db:cmaup_ingredients - 15. Outgoing r'ship
FOUND_INto/from Nigella Aristata (Plant) Rel Props:Source_db:cmaup_ingredients - 16. Outgoing r'ship
FOUND_INto/from Otanthus Maritimus (Plant) Rel Props:Source_db:cmaup_ingredients - 17. Outgoing r'ship
FOUND_INto/from Polygala Aureocauda (Plant) Rel Props:Source_db:cmaup_ingredients - 18. Outgoing r'ship
FOUND_INto/from Polypodium Vulgare (Plant) Rel Props:Source_db:cmaup_ingredients - 19. Outgoing r'ship
FOUND_INto/from Pseudoxandra Sclerocarpa (Plant) Rel Props:Source_db:cmaup_ingredients - 20. Outgoing r'ship
FOUND_INto/from Scrophularia Leucoclada (Plant) Rel Props:Source_db:cmaup_ingredients - 21. Outgoing r'ship
FOUND_INto/from Stypandra Imbricata (Plant) Rel Props:Source_db:cmaup_ingredients - 22. Outgoing r'ship
FOUND_INto/from Vincetoxicum Hirundinaria (Plant) Rel Props:Source_db:cmaup_ingredients