methyl (1R,2S,6S,7S,8S,9E,11R)-8-acetyloxy-11-hydroxy-13-methyl-7-[(Z)-2-methylbut-2-enoyl]oxy-5-methylidene-4-oxo-3,14-dioxatricyclo[9.2.1.02,6]tetradeca-9,12-diene-9-carboxylate
PubChem CID: 162938188
Connections displayed (default: 10).
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| Topological Polar Surface Area | 135.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1000.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | methyl (1R,2S,6S,7S,8S,9E,11R)-8-acetyloxy-11-hydroxy-13-methyl-7-[(Z)-2-methylbut-2-enoyl]oxy-5-methylidene-4-oxo-3,14-dioxatricyclo[9.2.1.02,6]tetradeca-9,12-diene-9-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 1.0 |
| Molecular Formula | C23H26O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RPTKZHBJEPAFDD-NUMURSGZSA-N |
| Fcsp3 | 0.4782608695652174 |
| Logs | -3.343 |
| Rotatable Bond Count | 7.0 |
| Logd | 1.381 |
| Compound Name | methyl (1R,2S,6S,7S,8S,9E,11R)-8-acetyloxy-11-hydroxy-13-methyl-7-[(Z)-2-methylbut-2-enoyl]oxy-5-methylidene-4-oxo-3,14-dioxatricyclo[9.2.1.02,6]tetradeca-9,12-diene-9-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 462.153 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 462.153 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 462.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -2.849996200000001 |
| Inchi | InChI=1S/C23H26O10/c1-7-10(2)20(25)31-19-15-12(4)21(26)32-18(15)16-11(3)8-23(28,33-16)9-14(22(27)29-6)17(19)30-13(5)24/h7-9,15-19,28H,4H2,1-3,5-6H3/b10-7-,14-9+/t15-,16+,17-,18-,19-,23+/m0/s1 |
| Smiles | C/C=C(/C)\C(=O)O[C@H]1[C@@H]2[C@@H]([C@H]3C(=C[C@@](O3)(/C=C(\[C@@H]1OC(=O)C)/C(=O)OC)O)C)OC(=O)C2=C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Adenocarpus Foliolosus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Anthoxanthum Nitens (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Betula Exilis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Chromolaena Arnottiana (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Clethra Macrophylla (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Ichthyothere Terminalis (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Ipomoea Reptans (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Microglossa Pyrrhopappa (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Oreoherzogia Fallax (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Piper Taboganum (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Polygala Reinii (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Retama Duriaei (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Rubia Schumanniana (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Sabal Causiarum (Plant) Rel Props:Source_db:cmaup_ingredients