1,24-Tetracosanediol Diferulate
PubChem CID: 11967021
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| Compound Synonyms | 1,24-tetracosanediol diferulate, 24-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxytetracosyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate, 24-((E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl)oxytetracosyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate, 1,24-Tetracosanedioldiferulate, CHEMBL443415 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 112.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CCCCCCCCCCCCCCCCCCCCCCCCCCC(C)CCC1CCCCC1)CCC1CCCCC1 |
| Deep Smiles | COccc/C=C/C=O)OCCCCCCCCCCCCCCCCCCCCCCCCOC=O)/C=C/cccccc6)OC)))O)))))))))))))))))))))))))))))))))))))ccc6O |
| Heavy Atom Count | 52.0 |
| Classyfire Class | Cinnamic acids and derivatives |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)OCCCCCCCCCCCCCCCCCCCCCCCCOC(O)CCC1CCCCC1 |
| Classyfire Subclass | Hydroxycinnamic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 861.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 24-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxytetracosyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 14.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C44H66O8 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)OCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)C=Cc1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JVYGWGTXGGTEAZ-WWQQVGJXSA-N |
| Silicos It Class | Insoluble |
| Fcsp3 | 0.5909090909090909 |
| Logs | -6.207 |
| Rotatable Bond Count | 33.0 |
| Logd | 4.443 |
| Synonyms | 1,24-tetracosanediol diferulate |
| Esol Class | Insoluble |
| Functional Groups | c/C=C/C(=O)OC, cO, cOC |
| Compound Name | 1,24-Tetracosanediol Diferulate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 722.476 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 722.476 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 723.0 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Lipinski Rule Of 5 | False |
| Esol | -11.500794030769235 |
| Inchi | InChI=1S/C44H66O8/c1-49-41-35-37(25-29-39(41)45)27-31-43(47)51-33-23-21-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22-24-34-52-44(48)32-28-38-26-30-40(46)42(36-38)50-2/h25-32,35-36,45-46H,3-24,33-34H2,1-2H3/b31-27+,32-28+ |
| Smiles | COC1=C(C=CC(=C1)/C=C/C(=O)OCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)/C=C/C2=CC(=C(C=C2)O)OC)O |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 2.0 |
| Egan Rule | False |
- 1. Outgoing r'ship
FOUND_INto/from Hyoscyamus Niger (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all