[2-[(2E)-2-(cyanomethylidene)-3-hydroxy-4,5-dimethoxycyclohexyl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
PubChem CID: 131751773
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 197.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CCC1CCCCC1)CC1CCCCC1CC1CCCCC1C |
| Np Classifier Class | Aminoacids |
| Deep Smiles | N#C/C=C/COCOCCO))CCC6OC=O)/C=C/cccccc6)OC)))O))))))))))O))O))))))CCCC/6O))OC)))OC |
| Heavy Atom Count | 39.0 |
| Classyfire Class | Cinnamic acids and derivatives |
| Description | Constituent of the seeds of jojoba. Simmondsin 2'-ferulate is found in coffee and coffee products, fats and oils, and nuts. |
| Scaffold Graph Node Level | CC1CCCCC1OC1OCCCC1OC(O)CCC1CCCCC1 |
| Classyfire Subclass | Hydroxycinnamic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 918.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [2-[(2E)-2-(cyanomethylidene)-3-hydroxy-4,5-dimethoxycyclohexyl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
| Class | Cinnamic acids and derivatives |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | -1.0 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Hydroxycinnamic acids and derivatives |
| Gsk 4 400 Rule | False |
| Molecular Formula | C26H33NO12 |
| Scaffold Graph Node Bond Level | C=C1CCCCC1OC1OCCCC1OC(=O)C=Cc1ccccc1 |
| Inchi Key | GWXJMPVVJCHQIB-USFPABIYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 10.0 |
| Synonyms | Simmondsin 2'-ferulate, Simmondsin 2'-ferulic acid, 2-{[(2E)-2-(cyanomethylidene)-3-hydroxy-4,5-dimethoxycyclohexyl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid, simmondsin 2'-ferulate |
| Esol Class | Soluble |
| Functional Groups | C/C(C)=C/C#N, CO, COC, COC(C)OC, c/C=C/C(=O)OC, cO, cOC |
| Compound Name | [2-[(2E)-2-(cyanomethylidene)-3-hydroxy-4,5-dimethoxycyclohexyl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
| Kingdom | Organic compounds |
| Exact Mass | 551.2 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 551.2 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 551.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 2.0 |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C26H33NO12/c1-34-17-10-13(4-6-15(17)29)5-7-20(30)39-25-23(33)22(32)19(12-28)38-26(25)37-16-11-18(35-2)24(36-3)21(31)14(16)8-9-27/h4-8,10,16,18-19,21-26,28-29,31-33H,11-12H2,1-3H3/b7-5+,14-8- |
| Smiles | COC1CC(/C(=C/C#N)/C(C1OC)O)OC2C(C(C(C(O2)CO)O)O)OC(=O)/C=C/C3=CC(=C(C=C3)O)OC |
| Np Classifier Biosynthetic Pathway | Amino acids and Peptides, Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 2.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Coumaric acids and derivatives |
| Np Classifier Superclass | Small peptides |
- 1. Outgoing r'ship
FOUND_INto/from Simmondsia Chinensis (Plant) Rel Props:Reference:ISBN:9788172363093