Eicosyl p-coumarate
PubChem CID: 15139446
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| Compound Synonyms | eicosyl p-coumarate, CHEMBL3588946, SCHEMBL21001200 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Deep Smiles | CCCCCCCCCCCCCCCCCCCCOC=O)/C=C/cccccc6))O |
| Heavy Atom Count | 32.0 |
| Classyfire Class | Cinnamic acids and derivatives |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Hydroxycinnamic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 438.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | icosyl (E)-3-(4-hydroxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 11.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C29H48O3 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NTXQDNOGQGBPCH-YYDJUVGSSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.6896551724137931 |
| Rotatable Bond Count | 22.0 |
| Synonyms | eicosyl p-coumarate |
| Esol Class | Poorly soluble |
| Functional Groups | c/C=C/C(=O)OC, cO |
| Compound Name | Eicosyl p-coumarate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 444.36 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 444.36 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 444.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Esol | -8.69269 |
| Inchi | InChI=1S/C29H48O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26-32-29(31)25-22-27-20-23-28(30)24-21-27/h20-25,30H,2-19,26H2,1H3/b25-22+ |
| Smiles | CCCCCCCCCCCCCCCCCCCCOC(=O)/C=C/C1=CC=C(C=C1)O |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
- 1. Outgoing r'ship
FOUND_INto/from Brunfelsia Grandiflora (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Ipomoea Batatas (Plant) Rel Props:Reference:ISBN:9780387706375 - 3. Outgoing r'ship
FOUND_INto/from Tripolium Vulgare (Plant) Rel Props:Source_db:cmaup_ingredients