24-Methylene-cycloartanol palmitate
PubChem CID: 101933290
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| Compound Synonyms | 24-Methylene-cycloartanol palmitate |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 49.0 |
| Description | 24-methylene-cycloartanol palmitate belongs to cycloartanols and derivatives class of compounds. Those are steroids containing a cycloartanol moiety. 24-methylene-cycloartanol palmitate is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). 24-methylene-cycloartanol palmitate can be found in french plantain, which makes 24-methylene-cycloartanol palmitate a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1100.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1S,3R,6S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] hexadecanoate |
| Prediction Hob | 0.0 |
| Class | Steroids and steroid derivatives |
| Xlogp | 18.2 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Cycloartanols and derivatives |
| Molecular Formula | C47H82O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DSWGTWGCIOOKRQ-ULBDXNRZSA-N |
| Fcsp3 | 0.9361702127659576 |
| Logs | -8.341 |
| Rotatable Bond Count | 21.0 |
| Logd | 7.634 |
| Synonyms | 24-METHYLENE-CYCLOARTENOL-PALMITATE, 24-Methylene-cycloartanol palmitic acid |
| Compound Name | 24-Methylene-cycloartanol palmitate |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 678.631 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 678.631 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 679.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Esol | -14.1371602 |
| Inchi | InChI=1S/C47H82O2/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-42(48)49-41-29-31-46-34-47(46)33-32-44(8)38(37(5)25-24-36(4)35(2)3)28-30-45(44,9)40(47)27-26-39(46)43(41,6)7/h35,37-41H,4,10-34H2,1-3,5-9H3/t37-,38-,39+,40+,41+,44-,45+,46-,47+/m1/s1 |
| Smiles | CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]23C[C@]24CC[C@@]5([C@H](CC[C@]5([C@@H]4CC[C@H]3C1(C)C)C)[C@H](C)CCC(=C)C(C)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Cycloartanols and derivatives |
- 1. Outgoing r'ship
FOUND_INto/from Acer Spicatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Cephalaria Procera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Cytisus Ciliatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Diospyros Maritima (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Domohinea Perrieri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Dracaena Mannii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Helipterum Propinquum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Mannia Fragrans (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Mesua Beccariana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Parthenium Bipinnatifidum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Pittosporum Undulatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all