Isofebrifugine
PubChem CID: 9851693
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| Compound Synonyms | Isofebrifugine, isofebrifugin, 32434-44-9, CHEBI:6008, CHEMBL105789, alpha-Dichroine, Dichroine-alpha, C10698, NIOSH/HX7574000, SCHEMBL12033795, AKOS037515131, FS-7650, HX75740000, Q27106979 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 74.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C(CC2CC3CCCCC3C2)CCC2CCCCC21 |
| Np Classifier Class | Quinazoline alkaloids |
| Deep Smiles | O=cncncc6cccc6))))))))CCO)C[C@H][C@@H]O5)CCCN6 |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Diazanaphthalenes |
| Scaffold Graph Node Level | OC1C2CCCCC2NCN1CC1CC2NCCCC2O1 |
| Classyfire Subclass | Benzodiazines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 483.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 3-[[(3aS,7aS)-2-hydroxy-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridin-2-yl]methyl]quinazolin-4-one |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 0.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H19N3O3 |
| Scaffold Graph Node Bond Level | O=c1c2ccccc2ncn1CC1CC2NCCCC2O1 |
| Inchi Key | YLYLCQRQSRDSQR-ADTLFGHVSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | isofebrifugine |
| Esol Class | Soluble |
| Functional Groups | CC(C)(O)OC, CNC, c=O, cn(c)C, cnc |
| Compound Name | Isofebrifugine |
| Exact Mass | 301.143 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 301.143 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 301.34 |
| 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/C16H19N3O3/c20-15-11-4-1-2-5-12(11)18-10-19(15)9-16(21)8-13-14(22-16)6-3-7-17-13/h1-2,4-5,10,13-14,17,21H,3,6-9H2/t13-,14-,16?/m0/s1 |
| Smiles | C1C[C@H]2[C@H](CC(O2)(CN3C=NC4=CC=CC=C4C3=O)O)NC1 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Anthranilic acid alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Dichroa Febrifuga (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/10447961 - 2. Outgoing r'ship
FOUND_INto/from Hydrangea Macrophylla (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/12820234