[(1R,2R,3S,7S,8R,9S,12R,13S,14R,15R,16R,17S)-3,12,15,16-tetrahydroxy-2,6,14,17-tetramethyl-4,11-dioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-5-en-8-yl] acetate
PubChem CID: 162889364
Connections displayed (default: 10).
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| Topological Polar Surface Area | 151.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 867.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | [(1R,2R,3S,7S,8R,9S,12R,13S,14R,15R,16R,17S)-3,12,15,16-tetrahydroxy-2,6,14,17-tetramethyl-4,11-dioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-5-en-8-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | -0.3 |
| Molecular Formula | C22H30O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RIJNMHDHICMZHI-PLZPLNIXSA-N |
| Fcsp3 | 0.7727272727272727 |
| Logs | -2.642 |
| Rotatable Bond Count | 2.0 |
| Logd | 0.244 |
| Compound Name | [(1R,2R,3S,7S,8R,9S,12R,13S,14R,15R,16R,17S)-3,12,15,16-tetrahydroxy-2,6,14,17-tetramethyl-4,11-dioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-5-en-8-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 438.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 438.189 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 438.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.2312326000000007 |
| Inchi | InChI=1S/C22H30O9/c1-7-6-10(24)18(28)21(4)11(7)16(30-9(3)23)19-22(5)12(14(26)20(29)31-19)8(2)13(25)15(27)17(21)22/h6,8,11-19,25-28H,1-5H3/t8-,11-,12-,13-,14-,15+,16-,17-,18-,19-,21+,22+/m1/s1 |
| Smiles | C[C@@H]1[C@@H]2[C@H](C(=O)O[C@H]3[C@@]2([C@H]([C@H]([C@@H]1O)O)[C@@]4([C@@H]([C@H]3OC(=O)C)C(=CC(=O)[C@H]4O)C)C)C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aralidium Pinnatifidum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Bersama Swinnyi (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Blainvillea Latifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Cheilanthes Marantae (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Euphorbia Resinifera (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Eurycoma Longifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Geigeria Schinzii (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Goniothalamus Undulatus (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Helichrysum Angustifolium (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Helichrysum Sutherlandii (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Leontice Kiangnanensis (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Lophocereus Marginatus (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Nemuaron Humboldtii (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Ophryosporus Charua (Plant) Rel Props:Source_db:cmaup_ingredients - 15. Outgoing r'ship
FOUND_INto/from Pachycereus Pringlei (Plant) Rel Props:Source_db:cmaup_ingredients - 16. Outgoing r'ship
FOUND_INto/from Papaver Radicatum (Plant) Rel Props:Source_db:cmaup_ingredients - 17. Outgoing r'ship
FOUND_INto/from Pinus Glauca (Plant) Rel Props:Source_db:cmaup_ingredients - 18. Outgoing r'ship
FOUND_INto/from Prosopis Kuntzei (Plant) Rel Props:Source_db:cmaup_ingredients - 19. Outgoing r'ship
FOUND_INto/from Pteris Spinulosa (Plant) Rel Props:Source_db:cmaup_ingredients - 20. Outgoing r'ship
FOUND_INto/from Stenocereus Thurberi (Plant) Rel Props:Source_db:cmaup_ingredients - 21. Outgoing r'ship
FOUND_INto/from Vitex Negundo (Plant) Rel Props:Source_db:cmaup_ingredients