Anthriscusin
PubChem CID: 6443833
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| Compound Synonyms | Anthriscusin, 67008-16-6, [(E)-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-enyl] (Z)-2-[[(Z)-2-methylbut-2-enoyl]oxymethyl]but-2-enoate, O-((Z)-2-Angeloyloxymethyl-2-butenoyl)-3-methoxy-4, 5-methylenedioxycinnamyl alcohol, 2-Butenoic acid, 2-methyl-, 2-(((3-(7-methoxy-1,3-benzodioxol-5-yl)-2-propenyl)oxy)carbonyl)-2-butenyl ester, (Z,Z,?)-, ((E)-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-enyl) (Z)-2-(((Z)-2-methylbut-2-enoyl)oxymethyl)but-2-enoate, (Z)-2-Methyl-2-butenoic acid (Z)-2-[[3-(7-methoxy-1,3-benzodioxole-5-yl)-2-propenyloxy]carbonyl]-2-butenyl ester, AKOS040734549, FS-7857, 2-Butenoic acid, 2-methyl-, 2-(((3-(7-methoxy-1,3-benzodioxol-5-yl)-2-propenyl)oxy)carbonyl)-2-butenyl ester, (Z,Z,)- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 80.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CCCC2C1 |
| Deep Smiles | C/C=CC=O)OC/C=C/cccOC))ccc6)OCO5)))))))))))))/COC=O)/C=CC))/C |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Benzodioxoles |
| Scaffold Graph Node Level | C1CCC2OCOC2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 635.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [(E)-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-enyl] (Z)-2-[[(Z)-2-methylbut-2-enoyl]oxymethyl]but-2-enoate |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 3.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C21H24O7 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)OCO2 |
| Inchi Key | FHPUFLKSIYHWOR-SBRHMQLSSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 10.0 |
| Synonyms | anthriscusin |
| Esol Class | Moderately soluble |
| Functional Groups | C/C=C(/C)C(=O)OC, c/C=C/C, c1cOCO1, cOC |
| Compound Name | Anthriscusin |
| Exact Mass | 388.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 388.152 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 388.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 3.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C21H24O7/c1-5-14(3)20(22)26-12-16(6-2)21(23)25-9-7-8-15-10-17(24-4)19-18(11-15)27-13-28-19/h5-8,10-11H,9,12-13H2,1-4H3/b8-7+,14-5-,16-6- |
| Smiles | C/C=C(/C)\C(=O)OC/C(=C/C)/C(=O)OC/C=C/C1=CC2=C(C(=C1)OC)OCO2 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 3.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Anthriscus Sylvestris (Plant) Rel Props:Reference:ISBN:9788172360481; ISBN:9788172362089