3'-(1''-(3-Methylbutanoyl))-angeloyl vaginidiol
PubChem CID: 56776263
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 3'-(1''-(3-Methylbutanoyl))-angeloyl vaginidiol, [8-[2-(3-methylbutanoyloxy)propan-2-yl]-2-oxo-8,9-dihydrofuro[2,3-h]chromen-9-yl] (Z)-2-methylbut-2-enoate, 143061-67-0, Compound NP-018042, HQKAYCHMYMSSEQ-AUWJEWJLSA-N, AKOS040735835, (Z)-(8S,9R)-8-(2-((3-Methylbutanoyl)oxy)propan-2-yl)-2-oxo-8,9-dihydro-2H-furo[2,3-h]chromen-9-yl 2-methylbut-2-enoate, 8-{2-[(3-methylbutanoyl)oxy]propan-2-yl}-2-oxo-2H,8H,9H-furo[2,3-h]chromen-9-yl (2Z)-2-methylbut-2-enoate |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 88.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CCC3CCCC3C2C1 |
| Np Classifier Class | Furocoumarins, Simple coumarins |
| Deep Smiles | C/C=CC=O)OCccOC5COC=O)CCC)C)))))C)C))))cccc6oc=O)cc6)))))))))))))/C |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Coumarins and derivatives |
| Description | Constituent of the roots of Angelica archangelica (angelica). 3'-(1''-(3-Methylbutanoyl))-angeloyl vaginidiol is found in fats and oils, herbs and spices, and green vegetables. |
| Scaffold Graph Node Level | OC1CCC2CCC3OCCC3C2O1 |
| Classyfire Subclass | Furanocoumarins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 779.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [8-[2-(3-methylbutanoyloxy)propan-2-yl]-2-oxo-8,9-dihydrofuro[2,3-h]chromen-9-yl] (Z)-2-methylbut-2-enoate |
| Class | Coumarins and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 4.4 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Furanocoumarins |
| Gsk 4 400 Rule | False |
| Molecular Formula | C24H28O7 |
| Scaffold Graph Node Bond Level | O=c1ccc2ccc3c(c2o1)CCO3 |
| Inchi Key | HQKAYCHMYMSSEQ-AUWJEWJLSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 8.0 |
| State | Solid |
| Synonyms | 3'-(1''-(3-Methylbutanoyl))-angeloyl vaginidiol, 8-{2-[(3-methylbutanoyl)oxy]propan-2-yl}-2-oxo-2H,8H,9H-furo[2,3-H]chromen-9-yl (2Z)-2-methylbut-2-enoic acid, 2'-angeloyl-3'-isovaleryl vaginate, 2'-angeloyl-3'-isovaleryl-vaginate |
| Esol Class | Moderately soluble |
| Functional Groups | C/C=C(/C)C(=O)OC, COC(C)=O, c=O, cOC, coc |
| Compound Name | 3'-(1''-(3-Methylbutanoyl))-angeloyl vaginidiol |
| Kingdom | Organic compounds |
| Exact Mass | 428.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 428.184 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 428.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C24H28O7/c1-7-14(4)23(27)30-21-19-16(10-8-15-9-11-17(25)29-20(15)19)28-22(21)24(5,6)31-18(26)12-13(2)3/h7-11,13,21-22H,12H2,1-6H3/b14-7- |
| Smiles | C/C=C(/C)\C(=O)OC1C(OC2=C1C3=C(C=C2)C=CC(=O)O3)C(C)(C)OC(=O)CC(C)C |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Angular furanocoumarins |
| Np Classifier Superclass | Coumarins |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Archangelica (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279