Coixenolide
PubChem CID: 46173943
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Coixenolide, 29066-43-1, CHEBI:81189, DTXSID801126081, HY-N12777, CS-1050387, C17566, Q27155135, [(2S,3R)-3-[(Z)-hexadec-9-enoyl]oxybutan-2-yl] (E)-octadec-11-enoate, rel-(1R,2S)-1-Methyl-2-[[(9Z)-1-oxo-9-hexadecen-1-yl]oxy]propyl (11E)-11-octadecenoate |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 52.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Wax monoesters |
| Deep Smiles | CCCCCC/C=C/CCCCCCCCCC=O)O[C@H][C@H]OC=O)CCCCCCC/C=CCCCCCC)))))))))))))))))C))C |
| Heavy Atom Count | 42.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 653.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(2S,3R)-3-[(Z)-hexadec-9-enoyl]oxybutan-2-yl] (E)-octadec-11-enoate |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 14.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C38H70O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DPQCZNIGGNJGTD-MVCBGFDASA-N |
| Silicos It Class | Insoluble |
| Fcsp3 | 0.8421052631578947 |
| Logs | -4.038 |
| Rotatable Bond Count | 33.0 |
| Logd | 6.09 |
| Synonyms | coixenolide |
| Esol Class | Insoluble |
| Functional Groups | C/C=C/C, C/C=CC, CC(=O)OC |
| Compound Name | Coixenolide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 590.527 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 590.527 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 591.0 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 2.0 |
| Lipinski Rule Of 5 | False |
| Esol | -10.6122388 |
| Inchi | InChI=1S/C38H70O4/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-38(40)42-36(4)35(3)41-37(39)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2/h15-18,35-36H,5-14,19-34H2,1-4H3/b17-15+,18-16-/t35-,36+/m1/s1 |
| Smiles | CCCCCC/C=C/CCCCCCCCCC(=O)O[C@@H](C)[C@@H](C)OC(=O)CCCCCCC/C=C\CCCCCC |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 2.0 |
| Egan Rule | False |
| Np Classifier Superclass | Fatty esters |
- 1. Outgoing r'ship
FOUND_INto/from Coix Lacryma-Jobi (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Rabdosia Coetsoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all