Supinidine
PubChem CID: 164663
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| Compound Synonyms | Supinidine, 551-59-7, [(8S)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methanol, AC1L4V7M, AC1Q77PJ, AR-1C3934, 1h-pyrrolizine-7-methanol, 2,3,5,7a-tetrahydro-,(s)-, CHEBI:9360, SCHEMBL19317459, DTXSID101221884, NS00094191, Q27108359, (7aS)-2,3,5,7a-Tetrahydro-1H-pyrrolizine-7-methanol, 1H-Pyrrolizine-7-methanol, 2,3,5,7a-tetrahydro-, (S)- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 23.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CCCC2C1 |
| Np Classifier Class | Pyrrolizidine alkaloids |
| Deep Smiles | OCC=CCN[C@H]5CCC5 |
| Heavy Atom Count | 10.0 |
| Description | Supinidine is soluble (in water) and an extremely weak acidic compound (based on its pKa). Supinidine? can be found in borage, which makes supinidine? a potential biomarker for the consumption of this food product. |
| Scaffold Graph Node Level | C1CC2CCCN2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 165.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | [(8S)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methanol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | -0.3 |
| Superclass | Alkaloids and derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H13NO |
| Scaffold Graph Node Bond Level | C1=CC2CCCN2C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XMJAZPFSQQKHEG-QMMMGPOBSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.75 |
| Rotatable Bond Count | 1.0 |
| Synonyms | supinidine |
| Esol Class | Very soluble |
| Functional Groups | CC=C(C)C, CN(C)C, CO |
| Compound Name | Supinidine |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 139.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 139.1 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 139.19 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -0.43542759999999997 |
| Inchi | InChI=1S/C8H13NO/c10-6-7-3-5-9-4-1-2-8(7)9/h3,8,10H,1-2,4-6H2/t8-/m0/s1 |
| Smiles | C1C[C@H]2C(=CCN2C1)CO |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Alkaloids and derivatives |
| 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 Crotalaria Trifoliastrum (Plant) Rel Props:Reference:ISBN:9788185042114; ISBN:9788185042138 - 3. Outgoing r'ship
FOUND_INto/from Heliotropium Curassavicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Heliotropium Indicum (Plant) Rel Props:Reference:https://doi.org/10.1093/database/bav075 - 5. Outgoing r'ship
FOUND_INto/from Indigofera Aspalathoides (Plant) Rel Props:Source_db:npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Simarouba Amara (Plant) Rel Props:Source_db:npass_chem_all