Pseudoconhydrine
PubChem CID: 120641
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| Compound Synonyms | Pseudoconhydrine, (3S,6S)-6-propylpiperidin-3-ol, 140-55-6, (3S-trans)-6-Propyl-3-piperidinol, BRN 0080100, 90282P2S37, (+)-Pseudoconhydrine, AC1L3R7G, UNII-90282P2S37, 3-Piperidinol, 6-propyl-, (3S-trans)-, .PSI.-CONHYDRINE, PSEUDOCONHYDRINE [MI], CHEBI:8603, DTXSID90161210, AKOS006348909, NS00094833, 3-PIPERIDINOL, 6-PROPYL-, (3S,6S)-, Q27108107 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 32.299 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Acetate-derived alkaloids, Piperidine alkaloids |
| Deep Smiles | CCC[C@H]CC[C@@H]CN6))O |
| Heavy Atom Count | 10.0 |
| Scaffold Graph Node Level | C1CCNCC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 95.3 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (3S,6S)-6-propylpiperidin-3-ol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 1.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H17NO |
| Scaffold Graph Node Bond Level | C1CCNCC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BQSAUYXITCMAKS-YUMQZZPRSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 1.0 |
| Logs | 0.32 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.282 |
| Synonyms | pseudoconhydrine |
| Esol Class | Very soluble |
| Functional Groups | CNC, CO |
| Compound Name | Pseudoconhydrine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 143.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 143.131 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 143.23 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -1.2196756 |
| Inchi | InChI=1S/C8H17NO/c1-2-3-7-4-5-8(10)6-9-7/h7-10H,2-6H2,1H3/t7-,8-/m0/s1 |
| Smiles | CCC[C@H]1CC[C@@H](CN1)O |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Lysine alkaloids, Pseudoalkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Conium Maculatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all