2-Butenoic acid, 2-methyl-, 2,3,5,7a-tetrahydro-7-(hydroxymethyl)-1H-pyrrolizin-1-yl ester, [1S-[1alpha(Z),7aalpha]]-
PubChem CID: 6432671
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| Compound Synonyms | 2-Butenoic acid, 2-methyl-, 2,3,5,7a-tetrahydro-7-(hydroxymethyl)-1H-pyrrolizin-1-yl ester, [1S-[1.alpha.(Z),7a.alpha.]]-, Heliotridine, 7-angelate, Heliotridine, 7-angelyl-, Heliotridine, 7-angelate (ester), Heliotridine, 7-(2-methylcrotonate), (Z)-, TYGYPIIOOQNWBU-SPVDEYDNSA-N, DTXSID001019874, 7-(Hydroxymethyl)-(1S,7aR)-2,3,5,7a-tetrahydro-1H-pyrrolizin-1-yl (2Z)-2-methyl-2-butenoate |
|---|---|
| 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 | C1CC2CCCC2C1 |
| Np Classifier Class | Pyrrolizidine alkaloids |
| Deep Smiles | C/C=CC))/C=O)O[C@H]CCNC5C=CC5))CO |
| Heavy Atom Count | 17.0 |
| Scaffold Graph Node Level | C1CC2CCCN2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 373.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | [(1S)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] (E)-2-methylbut-2-enoate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 0.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H19NO3 |
| Scaffold Graph Node Bond Level | C1=CC2CCCN2C1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | TYGYPIIOOQNWBU-SPVDEYDNSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6153846153846154 |
| Logs | -1.088 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.36 |
| Synonyms | 7-angelylheliotridine |
| Esol Class | Very soluble |
| Functional Groups | C/C=C(C)C(=O)OC, CC=C(C)C, CN(C)C, CO |
| Compound Name | 2-Butenoic acid, 2-methyl-, 2,3,5,7a-tetrahydro-7-(hydroxymethyl)-1H-pyrrolizin-1-yl ester, [1S-[1alpha(Z),7aalpha]]- |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 237.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 237.136 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 237.29 |
| 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 |
| Esol | -1.8536537999999998 |
| Inchi | InChI=1S/C13H19NO3/c1-3-9(2)13(16)17-11-5-7-14-6-4-10(8-15)12(11)14/h3-4,11-12,15H,5-8H2,1-2H3/b9-3+/t11-,12?/m0/s1 |
| Smiles | C/C=C(\C)/C(=O)O[C@H]1CCN2C1C(=CC2)CO |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Ornithine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Cynoglossum Zeylanicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Heliotropium Curassavicum (Plant) Rel Props:Reference:ISBN:9788172360481 - 3. Outgoing r'ship
FOUND_INto/from Heliotropium Ovalifolium (Plant) Rel Props:Reference:ISBN:9788172362300 - 4. Outgoing r'ship
FOUND_INto/from Nicotiana Tabacum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Senecio Rivularis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Solanum Tuberosum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all