Randilongin
PubChem CID: 15625635
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| Compound Synonyms | Randilongin, 92533-57-8, dotriacontyl (E)-3-(4-hydroxyphenyl)prop-2-enoate, dotriacontanyl trans-coumarate, CHEBI:187768, DTXSID901318299 |
|---|---|
| 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 | CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC=O)/C=C/cccccc6))O |
| Heavy Atom Count | 44.0 |
| Classyfire Class | Cinnamic acids and derivatives |
| Description | Isolated from Cinnamomum cassia (Chinese cinnamon) |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Hydroxycinnamic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 607.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P22309 |
| Iupac Name | dotriacontyl (E)-3-(4-hydroxyphenyl)prop-2-enoate |
| Class | Cinnamic acids and derivatives |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 18.3 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Hydroxycinnamic acids and derivatives |
| Gsk 4 400 Rule | False |
| Molecular Formula | C41H72O3 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | ZREKAWAROKJCRC-NFSLGCCLSA-N |
| Silicos It Class | Insoluble |
| Rotatable Bond Count | 34.0 |
| State | Solid |
| Synonyms | Randilongin, 3-Hydroxy-9-methoxy-4-prenylpterocarpan, Dotriacontyl (2E)-3-(4-hydroxyphenyl)prop-2-enoic acid, randilongin |
| Esol Class | Insoluble |
| Functional Groups | c/C=C/C(=O)OC, cO |
| Compound Name | Randilongin |
| Kingdom | Organic compounds |
| Exact Mass | 612.548 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 612.548 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 613.0 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C41H72O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-38-44-41(43)37-34-39-32-35-40(42)36-33-39/h32-37,42H,2-31,38H2,1H3/b37-34+ |
| Smiles | CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)/C=C/C1=CC=C(C=C1)O |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Coumaric acid esters |
- 1. Outgoing r'ship
FOUND_INto/from Oxyceros Longiflorus (Plant) Rel Props:Reference:ISBN:9788172363093