(Z)-Isoelemicin
PubChem CID: 5851118
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| Compound Synonyms | (Z)-Isoelemicin, Isoelemicine, (Z)-, YZ13RPH3PQ, UNII-YZ13RPH3PQ, 5273-84-7, (Z)-1,2,3-Trimethoxy-5-propenylbenzene, Benzene, 1,2,3-trimethoxy-5-propenyl-, (Z)-, (Z )-Isoelimicin, CISISOELEMICIN, ISOELEMICINE, CIS-, SCHEMBL5166687, RRXOQHQFJOQLQR-WAYWQWQTSA-N, DTXSID301347610, 1,2,3-TRIMETHOXY-5-(1Z)-1-PROPEN-1-YLBENZENE, BENZENE, 1,2,3-TRIMETHOXY-5-(1Z)-1-PROPEN-1-YL- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 27.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Cinnamic acids and derivatives |
| Deep Smiles | C/C=CcccOC))ccc6)OC)))OC |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Phenol ethers |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Anisoles |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 189.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,2,3-trimethoxy-5-[(Z)-prop-1-enyl]benzene |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 2.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H16O3 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | RRXOQHQFJOQLQR-WAYWQWQTSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | (z )-isoelimicin |
| Esol Class | Soluble |
| Functional Groups | c/C=CC, cOC |
| Compound Name | (Z)-Isoelemicin |
| Exact Mass | 208.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 208.11 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 208.25 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C12H16O3/c1-5-6-9-7-10(13-2)12(15-4)11(8-9)14-3/h5-8H,1-4H3/b6-5- |
| Smiles | C/C=C\C1=CC(=C(C(=C1)OC)OC)OC |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Phenylpropanoids (C6-C3) |
- 1. Outgoing r'ship
FOUND_INto/from Acorus Calamus (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1136