12-Hydroxy-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4-dien-6-one
PubChem CID: 621307
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| Compound Synonyms | Baptifoline, 12-hydroxy-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4-dien-6-one, 732-50-3, Argentamin, (-)-Baptifoline, Alkaloid P3?, AOOCSKCGZYCEJX-UHFFFAOYSA-N, 13-Hydroxy-3,4,5,6-tetradehydrospartein-2-one # |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 43.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC2C3CC4CCCCC4C(C3)CC12 |
| Np Classifier Class | Pyridine alkaloids, Quinolizidine alkaloids |
| Deep Smiles | OCCCNCC6)CCCC6)cnC6)c=O)ccc6 |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Lupin alkaloids |
| Description | Alkaloid from Caulophyllum thalictroides (blue cohosh). Baptifoline is found in coffee and coffee products. |
| Scaffold Graph Node Level | OC1CCCC2C3CC(CN12)C1CCCCN1C3 |
| Classyfire Subclass | Anagyrine-type alkaloids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 471.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 12-hydroxy-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4-dien-6-one |
| Prediction Hob | 1.0 |
| Class | Lupin alkaloids |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 0.6 |
| Superclass | Alkaloids and derivatives |
| Subclass | Anagyrine-type alkaloids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H20N2O2 |
| Scaffold Graph Node Bond Level | O=c1cccc2n1CC1CC2CN2CCCCC12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AOOCSKCGZYCEJX-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6666666666666666 |
| Rotatable Bond Count | 0.0 |
| State | Solid |
| Synonyms | (-)-Baptifoline, 13-Hydroxyanagyrine, Alkaloid P3?, Baptifoline, (-)-baptifoline |
| Esol Class | Soluble |
| Functional Groups | CN(C)C, CO, c=O, cn(c)C |
| Compound Name | 12-Hydroxy-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4-dien-6-one |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 260.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 260.152 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 260.329 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -2.7398736105263155 |
| Inchi | InChI=1S/C15H20N2O2/c18-12-4-5-16-8-10-6-11(14(16)7-12)9-17-13(10)2-1-3-15(17)19/h1-3,10-12,14,18H,4-9H2 |
| Smiles | C1CN2CC3CC(C2CC1O)CN4C3=CC=CC4=O |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Anagyrine-type alkaloids |
| Np Classifier Superclass | Lysine alkaloids, Nicotinic acid alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Sophora Flavescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Sophora Mollis (Plant) Rel Props:Reference:ISBN:9788185042114