(1R,4S,5R,9S,10S,13R,15S)-5,9-dimethyl-15-(3-methylbut-2-enoyloxy)-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
PubChem CID: 101618866
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL4742736, CHEBI:141151 |
|---|---|
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 778.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1R,4S,5R,9S,10S,13R,15S)-5,9-dimethyl-15-(3-methylbut-2-enoyloxy)-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 6.0 |
| Molecular Formula | C25H36O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZNAQRFWUMXTQHU-IWLKZTELSA-N |
| Fcsp3 | 0.76 |
| Logs | -4.6 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.512 |
| Compound Name | (1R,4S,5R,9S,10S,13R,15S)-5,9-dimethyl-15-(3-methylbut-2-enoyloxy)-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 400.261 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 400.261 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 400.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.820565800000001 |
| Inchi | InChI=1S/C25H36O4/c1-15(2)13-20(26)29-21-16(3)17-7-8-19-23(4)10-6-11-24(5,22(27)28)18(23)9-12-25(19,21)14-17/h13,17-19,21H,3,6-12,14H2,1-2,4-5H3,(H,27,28)/t17-,18+,19+,21+,23-,24-,25-/m1/s1 |
| Smiles | CC(=CC(=O)O[C@H]1C(=C)[C@@H]2CC[C@@H]3[C@]1(C2)CC[C@H]4[C@]3(CCC[C@@]4(C)C(=O)O)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 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