Supinine
PubChem CID: 108053
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| Compound Synonyms | Supinine, 551-58-6, Supinin, AI3-51772, UNII-W11Q632E7K, W11Q632E7K, Butanoic acid, 2,3-dihydroxy-2-(1-methylethyl)-, ((7aS)-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl)methyl ester, (2S,3R)-, Butanoic acid, 2,3-dihydroxy-2-(1-methylethyl)-, (2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl)methyl ester, (7aS-(7(2R*,3S*),7aR*))-, DTXSID70203622, [(8S)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methylbutanoate, CHEBI:9361, DTXCID00126113, AKOS032946067, DA-78119, HY-122931, CS-0090485, NS00094779, C10403, Q27108360, [(8S)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methyl-butanoate |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 70.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CCCC2C1 |
| Np Classifier Class | Pyrrolizidine alkaloids |
| Deep Smiles | CC[C@@]C=O)OCC=CCN[C@H]5CCC5)))))))))))[C@H]O)C))O))C |
| Heavy Atom Count | 20.0 |
| Description | Supinine is also known as spinin. Supinine is soluble (in water) and a very weakly acidic compound (based on its pKa). Supinine can be found in borage, which makes supinine a potential biomarker for the consumption of this food product. |
| Scaffold Graph Node Level | C1CC2CCCN2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 407.0 |
| Database Name | fooddb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(8S)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methylbutanoate |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 0.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H25NO4 |
| Scaffold Graph Node Bond Level | C1=CC2CCCN2C1 |
| Inchi Key | DRVWTOSBCBKXOR-ZLDLUXBVSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | Supinin, Supinine, supinine |
| Esol Class | Very soluble |
| Functional Groups | CC=C(C)C, CN(C)C, CO, COC(C)=O |
| Compound Name | Supinine |
| Exact Mass | 283.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 283.178 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 283.36 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H25NO4/c1-10(2)15(19,11(3)17)14(18)20-9-12-6-8-16-7-4-5-13(12)16/h6,10-11,13,17,19H,4-5,7-9H2,1-3H3/t11-,13+,15+/m1/s1 |
| Smiles | C[C@H]([C@@](C(C)C)(C(=O)OCC1=CCN2[C@H]1CCC2)O)O |
| 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 Borago Officinalis (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Caccinia Macranthera (Plant) Rel Props:Reference:ISBN:9788172362089 - 3. Outgoing r'ship
FOUND_INto/from Eupatorium Cannabinum (Plant) Rel Props:Reference:ISBN:9788185042138 - 4. Outgoing r'ship
FOUND_INto/from Heliotropium Indicum (Plant) Rel Props:Reference:ISBN:9788172360481; ISBN:9788185042138 - 5. Outgoing r'ship
FOUND_INto/from Heliotropium Ovalifolium (Plant) Rel Props:Reference:ISBN:9788172362300 - 6. Outgoing r'ship
FOUND_INto/from Heliotropium Supinum (Plant) Rel Props:Reference:ISBN:9788185042053 - 7. Outgoing r'ship
FOUND_INto/from Trichodesma Zeylanicum (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9788172361150; ISBN:9788185042053