[(1R,2S,3S,5R,6R,8R,9S,10S,11S,12R,16S)-8,10,11-trihydroxy-13,13-dimethyl-7-methylidene-4,18-dioxahexacyclo[8.6.2.16,9.01,12.02,9.03,5]nonadecan-16-yl] acetate
PubChem CID: 162908708
Connections displayed (default: 10).
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| Topological Polar Surface Area | 109.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 824.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1R,2S,3S,5R,6R,8R,9S,10S,11S,12R,16S)-8,10,11-trihydroxy-13,13-dimethyl-7-methylidene-4,18-dioxahexacyclo[8.6.2.16,9.01,12.02,9.03,5]nonadecan-16-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 0.0 |
| Molecular Formula | C22H30O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IYEWNYOCXKRRNL-PUFVXULMSA-N |
| Fcsp3 | 0.8636363636363636 |
| Logs | -3.962 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.663 |
| Compound Name | [(1R,2S,3S,5R,6R,8R,9S,10S,11S,12R,16S)-8,10,11-trihydroxy-13,13-dimethyl-7-methylidene-4,18-dioxahexacyclo[8.6.2.16,9.01,12.02,9.03,5]nonadecan-16-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 406.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 406.199 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 406.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.2407450000000004 |
| Inchi | InChI=1S/C22H30O7/c1-9-11-7-21(17(9)24)15(14-13(11)29-14)20-8-27-22(21,26)18(25)16(20)19(3,4)6-5-12(20)28-10(2)23/h11-18,24-26H,1,5-8H2,2-4H3/t11-,12+,13-,14-,15+,16-,17-,18+,20+,21+,22-/m1/s1 |
| Smiles | CC(=O)O[C@H]1CCC([C@@H]2[C@@]13CO[C@]([C@H]2O)([C@]45[C@H]3[C@H]6[C@H](O6)[C@H](C4)C(=C)[C@H]5O)O)(C)C |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Arctotheca Calendula (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Crotalaria Laburnifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Danae Racemosa (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Daphniphyllum Calycinum (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Elaeagnus Orientalis (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Isodon Sculponeatus (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Melampodium Argophyllum (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Ozothamnus Obcordatus (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Psydrax Livida (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Quercus Pedunculata (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Xylosalsola Arbuscula (Plant) Rel Props:Source_db:cmaup_ingredients