methyl (1S,4S,5S,6S,9R,10R,13R,15S)-6,10-dihydroxy-5,9-dimethyl-15-[(E)-2-methylbut-2-enoyl]oxy-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
PubChem CID: 162895234
Connections displayed (default: 10).
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| Topological Polar Surface Area | 93.1 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 878.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | methyl (1S,4S,5S,6S,9R,10R,13R,15S)-6,10-dihydroxy-5,9-dimethyl-15-[(E)-2-methylbut-2-enoyl]oxy-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 3.8 |
| Molecular Formula | C26H38O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GRYOZIZNEBSQBX-YDICEIHXSA-N |
| Fcsp3 | 0.7692307692307693 |
| Logs | -4.246 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.694 |
| Compound Name | methyl (1S,4S,5S,6S,9R,10R,13R,15S)-6,10-dihydroxy-5,9-dimethyl-15-[(E)-2-methylbut-2-enoyl]oxy-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 446.267 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 446.267 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 446.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.685420800000001 |
| Inchi | InChI=1S/C26H38O6/c1-7-15(2)21(28)32-20-16(3)17-8-13-26(30)23(4)11-10-19(27)24(5,22(29)31-6)18(23)9-12-25(20,26)14-17/h7,17-20,27,30H,3,8-14H2,1-2,4-6H3/b15-7+/t17-,18+,19+,20+,23-,24+,25+,26-/m1/s1 |
| Smiles | C/C=C(\C)/C(=O)O[C@H]1C(=C)[C@@H]2CC[C@@]3([C@]1(C2)CC[C@H]4[C@]3(CC[C@@H]([C@@]4(C)C(=O)OC)O)C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 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