4-methylhexahydro-2H-2,5-methanofuro[3,2-b]pyrrol-6-ol
PubChem CID: 261184
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| Compound Synonyms | Scopoline, 487-27-4, Oscine, 4-methylhexahydro-2H-2,5-methanofuro[3,2-b]pyrrol-6-ol, 20811-63-6, NCIOpen2_001513, 6-methyl-2-oxa-6-azatricyclo[3.3.1.0?,?]nonan-4-ol, CHEMBL1394721, SCHEMBL12618459, DTXSID10871682, NSC93128, 1.beta.H, 3.beta.,7.beta.-epoxy-, NCGC00095625-01, G92401, 6-methyl-2-oxa-6-azatricyclo[3.3.1.0(3),?]nonan-4-ol, 2,5-methano-2H-furo[3,2-b]pyrrol-6-ol, hexahydro-4-methyl-, 2,2-b]pyrrol-6-ol, hexahydro-4-methyl-, (2.alpha.,3a.beta.,5.alpha.,6.beta.,6a.beta.)- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 32.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1C2CC3CC1CC3C2 |
| Np Classifier Class | Tropane alkaloids |
| Deep Smiles | CNCCCCC6CC7O))O5 |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Oxazepines |
| Scaffold Graph Node Level | C1C2CC3OC1CC3N2 |
| Classyfire Subclass | 1,4-oxazepines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 197.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P10636 |
| Iupac Name | 6-methyl-2-oxa-6-azatricyclo[3.3.1.03,7]nonan-4-ol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Target Id | NPT51 |
| Xlogp | -0.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H13NO2 |
| Scaffold Graph Node Bond Level | C1C2CC3OC1CC3N2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MEGPURSNXMUDAE-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 1.0 |
| Logs | -0.276 |
| Rotatable Bond Count | 0.0 |
| Logd | -0.049 |
| Synonyms | oscin, scopoline |
| Esol Class | Very soluble |
| Functional Groups | CN(C)C, CO, COC |
| Compound Name | 4-methylhexahydro-2H-2,5-methanofuro[3,2-b]pyrrol-6-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 155.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 155.095 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 155.19 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -0.6762213999999998 |
| Inchi | InChI=1S/C8H13NO2/c1-9-5-2-4-3-6(9)8(11-4)7(5)10/h4-8,10H,2-3H2,1H3 |
| Smiles | CN1C2CC3CC1C(C2O)O3 |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Ornithine alkaloids |
- 1. Outgoing r'ship
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FOUND_INto/from Atropa Belladonna (Plant) Rel Props:Reference:https://doi.org/10.1093/database/bav075 - 3. Outgoing r'ship
FOUND_INto/from Convolvulus Prostratus (Plant) Rel Props:Reference:ISBN:9788172362133 - 4. Outgoing r'ship
FOUND_INto/from Datura Metel (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Datura Stramonium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Hedera Helix (Plant) Rel Props:Reference:ISBN:9788185042053 - 7. Outgoing r'ship
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FOUND_INto/from Hyoscyamus Niger (Plant) Rel Props:Reference:ISBN:9788185042053 - 9. Outgoing r'ship
FOUND_INto/from Oryza Sativa (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/15759120 - 10. Outgoing r'ship
FOUND_INto/from Viburnum Opulus (Plant) Rel Props:Reference:ISBN:9780387706375