3-(4-Hydroxy-3-methoxy-phenyl)-acrylic acid octahydro-quinolizin-1-ylmethyl ester
PubChem CID: 643006
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| Compound Synonyms | (+)-(trans-4'-Hydroxy-3'methoxy-cinnamoyl) epilupinine, (1S,9aR)-octahydro-2H-quinolizin-1-ylmethyl (2E)-3-(4-hydroxy-3-methoxyphenyl)acrylate, 3-(4-Hydroxy-3-methoxy-phenyl)-acrylic acid octahydro-quinolizin-1-ylmethyl ester, 2-propenoic acid, 3-(4-hydroxy-3-methoxyphenyl)-, [(1S,9aR)-octahydro-2H-quinolizin-1-yl]methyl ester, (2E)-, InChI=1/C20H27NO4/c1-24-19-13-15(7-9-18(19)22)8-10-20(23)25-14-16-5-4-12-21-11-3-2-6-17(16)21/h7-10,13,16-17,22H,2-6,11-12,14H2,1H3/b10-8+/t16-,17-/m1/s |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 59.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CCC1CCCCC1)CCC1CCCC2CCCCC21 |
| Np Classifier Class | Quinolizidine alkaloids |
| Deep Smiles | COccc/C=C/C=O)OC[C@H]CCCN[C@@H]6CCCC6)))))))))))))))ccc6O |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Cinnamic acids and derivatives |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)OCC1CCCN2CCCCC12 |
| Classyfire Subclass | Hydroxycinnamic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 467.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H27NO4 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)OCC1CCCN2CCCCC12 |
| Inchi Key | PWEDVDRRTZZEER-WVDJOFFCSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | (+)-trans-4'-hydroxy-3'-methoxy-cinnamoyl epilupinine |
| Esol Class | Soluble |
| Functional Groups | CN(C)C, c/C=C/C(=O)OC, cO, cOC |
| Compound Name | 3-(4-Hydroxy-3-methoxy-phenyl)-acrylic acid octahydro-quinolizin-1-ylmethyl ester |
| Exact Mass | 345.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 345.194 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 345.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H27NO4/c1-24-19-13-15(7-9-18(19)22)8-10-20(23)25-14-16-5-4-12-21-11-3-2-6-17(16)21/h7-10,13,16-17,22H,2-6,11-12,14H2,1H3/b10-8+/t16-,17-/m1/s1 |
| Smiles | COC1=C(C=CC(=C1)/C=C/C(=O)OC[C@H]2CCCN3[C@@H]2CCCC3)O |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Lysine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Lupinus Micranthus (Plant) Rel Props:Reference:ISBN:9788172362461