Thesinine
PubChem CID: 6452120
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| Compound Synonyms | THESININE, (-)-Thesinine, 488-02-8, XQX78QNQ57, [(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate, [(1R,7aR)-hexahydro-1H-pyrrolizin-1-yl]methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate, UNII-XQX78QNQ57, DTXSID201031604, Isoretronecanol, p-hydroxycinnamate, AKOS040734855, NS00094177, Q16999592, [(1R,7aR)-Hexahydro-1H-pyrrolizin-1-yl]methyl (2E)-3-(4-hydroxyphenyl)-2-propenoate, [(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl(E)-3-(4-hydroxyphenyl)prop-2-enoate, 2-Propenoic acid, 3-(4-hydroxyphenyl)-, (hexahydro-1H-pyrrolizin-1-yl)methyl ester, (1R-(1alpha(E),7abeta))-, 2-Propenoic acid, 3-(4-hydroxyphenyl)-, [(1R,7aR)-hexahydro-1H-pyrrolizin-1-yl]methyl ester, (2E)- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 49.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CCC1CCCCC1)CCC1CCC2CCCC21 |
| Np Classifier Class | Quinolizidine alkaloids |
| Deep Smiles | O=C/C=C/cccccc6))O)))))))OC[C@@H]CCN[C@@H]5CCC5 |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Cinnamic acids and derivatives |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)OCC1CCN2CCCC12 |
| Classyfire Subclass | Hydroxycinnamic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 387.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H21NO3 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)OCC1CCN2CCCC12 |
| Inchi Key | FQVNMXZPGWLUFZ-BNVCYRGBSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | thesinine |
| Esol Class | Soluble |
| Functional Groups | CN(C)C, c/C=C/C(=O)OC, cO |
| Compound Name | Thesinine |
| Exact Mass | 287.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 287.152 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 287.35 |
| 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/C17H21NO3/c19-15-6-3-13(4-7-15)5-8-17(20)21-12-14-9-11-18-10-1-2-16(14)18/h3-8,14,16,19H,1-2,9-12H2/b8-5+/t14-,16+/m0/s1 |
| Smiles | C1C[C@@H]2[C@@H](CCN2C1)COC(=O)/C=C/C3=CC=C(C=C3)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 Borago Officinalis (Plant) Rel Props:Reference:ISBN:9788172362089