Norhyoscyamine
PubChem CID: 64696
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| Compound Synonyms | Norhyoscyamine, 8-azabicyclo[3.2.1]octan-3-yl (2S)-3-hydroxy-2-phenylpropanoate, C10862, AC1L21RB, Tropic acid, 3alpha-nortropanyl ester, SureCN13592134, CHEBI:7631, SCHEMBL13592134, NS00094397, Q27107545, 8-azabicyclo[3.2.1]octan-3-yl (2S)-3-hydroxy-2-phenyl-propanoate |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 58.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CC1CCCCC1)CC1CC2CCC(C2)C1 |
| Np Classifier Class | Tropane alkaloids |
| Deep Smiles | OC[C@H]cccccc6))))))C=O)OCCCCCCC7)N5 |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Tropane alkaloids |
| Scaffold Graph Node Level | OC(CC1CCCCC1)OC1CC2CCC(C1)N2 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 329.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 8-azabicyclo[3.2.1]octan-3-yl (2S)-3-hydroxy-2-phenylpropanoate |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 1.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H21NO3 |
| Scaffold Graph Node Bond Level | O=C(Cc1ccccc1)OC1CC2CCC(C1)N2 |
| Inchi Key | ATKYNAZQGVYHIB-MLGYPOCJSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | norhyoscyamine |
| Esol Class | Soluble |
| Functional Groups | CNC, CO, COC(C)=O |
| Compound Name | Norhyoscyamine |
| Exact Mass | 275.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 275.152 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 275.34 |
| 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/C16H21NO3/c18-10-15(11-4-2-1-3-5-11)16(19)20-14-8-12-6-7-13(9-14)17-12/h1-5,12-15,17-18H,6-10H2/t12?,13?,14?,15-/m1/s1 |
| Smiles | C1CC2CC(CC1N2)OC(=O)[C@H](CO)C3=CC=CC=C3 |
| 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 Atropa Belladonna (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/18425749 - 2. Outgoing r'ship
FOUND_INto/from Datura Metel (Plant) Rel Props:Reference:ISBN:9788172361150; ISBN:9788172361266 - 3. Outgoing r'ship
FOUND_INto/from Hyoscyamus Albus (Plant) Rel Props:Reference:ISBN:9788172362300