Argophyllin B
PubChem CID: 14219389
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| Compound Synonyms | Argophyllin B, NS00094018 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 106.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2CCCCC3CC3CCC2C1C |
| Np Classifier Class | Germacrane sesquiterpenoids |
| Deep Smiles | OC[C@@H]C[C@H]OC=O)C=C)[C@@H]5[C@H]OC=O)/C=CC))/C))))C[C@@][C@@H]C[C@@H]%13O)))O3))C |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Prenol lipids |
| Description | Argophyllin b is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Argophyllin b can be found in sunflower, which makes argophyllin b a potential biomarker for the consumption of this food product. |
| Scaffold Graph Node Level | CC1C(O)OC2CCCCC3OC3CCC21 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 669.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1S,2R,4R,6R,8S,9S,11R)-8-hydroxy-9-(hydroxymethyl)-4-methyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradecan-2-yl] (Z)-2-methylbut-2-enoate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H28O7 |
| Scaffold Graph Node Bond Level | C=C1C(=O)OC2CCCCC3OC3CCC12 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FWOAAAUYUVVHOD-YQRJEGHOSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.7 |
| Rotatable Bond Count | 4.0 |
| Synonyms | Argophyllin B, argophyllin b |
| Esol Class | Soluble |
| Functional Groups | C/C=C(/C)C(=O)OC, C=C1CCOC1=O, CO, C[C@H]1O[C@@]1(C)C |
| Compound Name | Argophyllin B |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 380.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 380.184 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 380.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.2325094000000005 |
| Inchi | InChI=1S/C20H28O7/c1-5-10(2)18(23)26-15-8-20(4)16(27-20)7-13(22)12(9-21)6-14-17(15)11(3)19(24)25-14/h5,12-17,21-22H,3,6-9H2,1-2,4H3/b10-5-/t12-,13-,14+,15+,16+,17-,20+/m0/s1 |
| Smiles | C/C=C(/C)\C(=O)O[C@@H]1C[C@@]2([C@H](O2)C[C@@H]([C@@H](C[C@@H]3[C@@H]1C(=C)C(=O)O3)CO)O)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Helianthus Annuus (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all