Europine
PubChem CID: 5462451
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| Compound Synonyms | EUROPINE, 570-19-4, 6SLT0DSJ22, NSC 89939, 9-Lasiocarpylheliotridine, (+)-EUROPINE, UNII-6SLT0DSJ22, Europin, CHEBI:4943, [(7S,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2,3-dihydroxy-2-[(1S)-1-methoxyethyl]-3-methylbutanoate, DTXSID401020051, NSC-89939, (7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl 2,3-dihydroxy-2-(1-methoxyethyl)-3-methylbutanoate, Butanoic acid, 2,3,dihydroxy-2-(1-methoxyethyl)-3-methyl-, (2,3,5,7a-tetrahydro-1-hydroxy-1H-pyrrolizin-7-yl)methyl ester, (1S-(1alpha,7(S*(R*)),7aalpha))-, L-THREO-PENTITOL, 1,5-DIDEOXY-2-C-METHYL-4-O-METHYL-3-C-((((1S,7AR)-2,3,5,7A-TETRAHYDRO-1-HYDROXY-1H-PYRROLIZIN-7-YL)METHOXY)CARBONYL)-, Europine HCl, ((7S,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl (2R)-2,3-dihydroxy-2-((1S)-1-methoxyethyl)-3-methylbutanoate, CHEMBL526357, DTXCID501477899, Europine 100 microg/mL in Water, CCG-36041, Europine (9-Lasiocarphylheliotridine), FE161599, NS00067010, Q27106579 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 99.5 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CC2CCCC2C1 |
| Np Classifier Class | Pyrrolizidine alkaloids |
| Deep Smiles | CO[C@H][C@@]CO)C)C))C=O)OCC=CCN[C@H]5[C@@H]O)CC5)))))))))))O))C |
| Heavy Atom Count | 23.0 |
| Scaffold Graph Node Level | C1CC2CCCN2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 491.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(7S,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2,3-dihydroxy-2-[(1S)-1-methoxyethyl]-3-methylbutanoate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | -1.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H27NO6 |
| Scaffold Graph Node Bond Level | C1=CC2CCCN2C1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZNEMYFCJOCCUJN-VFFTVRQLSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8125 |
| Logs | -1.41 |
| Rotatable Bond Count | 7.0 |
| Logd | 0.897 |
| Synonyms | europine |
| Esol Class | Very soluble |
| Functional Groups | CC=C(C)C, CN(C)C, CO, COC, COC(C)=O |
| Compound Name | Europine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 329.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 329.184 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 329.39 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -1.1115366000000002 |
| Inchi | InChI=1S/C16H27NO6/c1-10(22-4)16(21,15(2,3)20)14(19)23-9-11-5-7-17-8-6-12(18)13(11)17/h5,10,12-13,18,20-21H,6-9H2,1-4H3/t10-,12-,13+,16-/m0/s1 |
| Smiles | C[C@@H]([C@](C(=O)OCC1=CCN2[C@H]1[C@H](CC2)O)(C(C)(C)O)O)OC |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Ornithine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Heliotropium Eichwaldii (Plant) Rel Props:Reference:ISBN:9788172362300 - 2. Outgoing r'ship
FOUND_INto/from Heliotropium Europaeum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Heliotropium Indicum (Plant) Rel Props:Reference:https://doi.org/10.1093/database/bav075 - 4. Outgoing r'ship
FOUND_INto/from Heliotropium Marifolium (Plant) Rel Props:Reference:ISBN:9788185042138 - 5. Outgoing r'ship
FOUND_INto/from Heliotropium Rotundifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all