Echinatine
PubChem CID: 22384
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| Compound Synonyms | Echinatine, MLS002694968, NSC89937, Butanoic acid, 2,3-dihydroxy-2-(1-methylethyl)-, (2,3,5,7a-tetrahydro-1-hydroxy-1H-pyrrolizin-7-yl)methyl ester, [1S-[1.alpha.,7(2R*,3R*),7a.alpha.]]-, NSC-89937, SCHEMBL16058911, ACon1_001514, BDBM86682, DTXSID60864145, CHEBI:182293, SFVVQRJOGUKCEG-UHFFFAOYSA-N, AAA48083, CAS_114843, NSC_114843, NCGC00180426-01, (7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl 2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate, SMR001560881, XR180165, L000642, BRD-A28796875-001-01-8, (1-Hydroxy-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl)methyl 2,3-dihydroxy-2-isopropylbutanoate #, (1-Hydroxy-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl)methyl 2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate, Butanoic acid, 2,3-dihydroxy-2-(1-methylethyl)-, (2,3,5,7a-tetrahydro-1-hydroxy-1H-pyrrolizin-7-yl)methyl ester, (1S-(1.alpha.,7(2R,3S),7a.alpha.))-, Butanoic acid,3-dihydroxy-2-(1-methylethyl)-, (2,3,5,7a-tetrahydro-1-hydroxy-1H-pyrrolizin-7-yl)methyl ester, [1S-(1.alpha.,7(2R,3S),7a.alpha.)]-, Butanoic acid,3-dihydroxy-2-(1-methylethyl)-, (2,3,5,7a-tetrahydro-1-hydroxy-1H-pyrrolizin-7-yl)methyl ester, [1S-[1.alpha.,7(2R*,3R*),7a.alpha.]]- |
|---|---|
| Topological Polar Surface Area | 90.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 436.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl 2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate |
| Prediction Hob | 1.0 |
| Xlogp | -0.4 |
| Superclass | Alkaloids and derivatives |
| Molecular Formula | C15H25NO5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SFVVQRJOGUKCEG-UHFFFAOYSA-N |
| Fcsp3 | 0.8 |
| Rotatable Bond Count | 6.0 |
| Synonyms | Indicine, Indicine, (1R-(1alpha,7(2S*,3R*),7abeta))-isomer, Indicine, (1R-(1alpha,7(2S*,3S*),7abeta))-isomer, Indicine, (1S-(1alpha,7(2R*,3R*),7aalpha))-isomer, Indicine, (1S-(1alpha,7(2R*,3S*),7aalpha))-isomer, Lycopsamine, Rinderine, (1-Hydroxy-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl)methyl 2,3-dihydroxy-2-(propan-2-yl)butanoic acid |
| Compound Name | Echinatine |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 299.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 299.173 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 299.36 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Esol | -1.0228753999999998 |
| Inchi | InChI=1S/C15H25NO5/c1-9(2)15(20,10(3)17)14(19)21-8-11-4-6-16-7-5-12(18)13(11)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3 |
| Smiles | CC(C)C(C(C)O)(C(=O)OCC1=CCN2C1C(CC2)O)O |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Alkaloids and derivatives |
- 1. Outgoing r'ship
FOUND_INto/from Cynoglossum Amabile (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Cynoglossum Officinale (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Heliotropium Indicum (Plant) Rel Props:Source_db:cmaup_ingredients