CID 12358997
PubChem CID: 12358997
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| Compound Synonyms | LASIOCARPINE, 303-34-4, SCHEMBL168934 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 106.0 |
| Hydrogen Bond Donor Count | 2.0 |
| 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]CC5))OC=O)/C=C/C))/C)))))))))))))O))C |
| Heavy Atom Count | 29.0 |
| Scaffold Graph Node Level | C1CC2CCCN2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 699.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(7S,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2,3-dihydroxy-2-[(1S)-1-methoxyethyl]-3-methylbutanoate |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 0.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H33NO7 |
| Scaffold Graph Node Bond Level | C1=CC2CCCN2C1 |
| Inchi Key | QHOZSLCIKHUPSU-QDYSVBJQSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 10.0 |
| Synonyms | lasiocarpin, lasiocarpine |
| Esol Class | Soluble |
| Functional Groups | C/C=C(C)C(=O)OC, CC=C(C)C, CN(C)C, CO, COC, COC(C)=O |
| Compound Name | CID 12358997 |
| Exact Mass | 411.226 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 411.226 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 411.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C21H33NO7/c1-7-13(2)18(23)29-16-9-11-22-10-8-15(17(16)22)12-28-19(24)21(26,14(3)27-6)20(4,5)25/h7-8,14,16-17,25-26H,9-12H2,1-6H3/b13-7+/t14-,16-,17+,21-/m0/s1 |
| Smiles | C/C=C(\C)/C(=O)O[C@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@]([C@H](C)OC)(C(C)(C)O)O |
| 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 Heliotropium Arborescens (Plant) Rel Props:Reference:ISBN:9788172360481 - 2. Outgoing r'ship
FOUND_INto/from Heliotropium Curassavicum (Plant) Rel Props:Reference:ISBN:9788172360481; ISBN:9788185042084 - 3. Outgoing r'ship
FOUND_INto/from Heliotropium Eichwaldii (Plant) Rel Props:Reference:ISBN:9788185042053; ISBN:9788185042084 - 4. Outgoing r'ship
FOUND_INto/from Heliotropium Ellipticum (Plant) Rel Props:Reference:ISBN:9788172360481; ISBN:9788185042084 - 5. Outgoing r'ship
FOUND_INto/from Heliotropium Indicum (Plant) Rel Props:Reference:ISBN:9788172360481; ISBN:9788172361150 - 6. Outgoing r'ship
FOUND_INto/from Heliotropium Lasiocarpum (Plant) Rel Props:Reference:ISBN:9788185042053 - 7. Outgoing r'ship
FOUND_INto/from Heliotropium Marifolium (Plant) Rel Props:Reference:ISBN:9788185042138