Natural Product (NP) Details
| General Information of the NP (ID: NP8223) | |||||
|---|---|---|---|---|---|
| Name |
Febrifugine
|
||||
| Synonyms |
Febrifugine; 24159-07-7; UNII-89UWD0FH2I; 89UWD0FH2I; Ferbifrugin; Dichroin; beta-Dichroine; 3-(3-(3-Hydroxy-2-piperidinyl)-2-oxopropyl)-4(3H)-quinazolinone; 3-[3-[(2R,3S)-3-Hydroxy-2-piperidinyl]-2-oxopropyl]-4(3H)-quinazolinone; 3-{3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl}quinazolin-4(3H)-one; Febrifugine;; NSC 315535; Febrifugine (8CI); 3-[3-[3(S)-Hydroxypiperidin-2(R)-yl]-2-oxopropyl]-3,4-dihydroquinazolin-4-one; CHEMBL322782; SCHEMBL9542831; HY-N2384; ZINC5641945; MFCD11867855; CS-0022587; (E)-3-(3-(3-Hydroxy-2-piperidinyl)acetonyl)-4-(3H)-quinazolinone; (E)-3-(3-(3-Hydroxy-2-piperidinyl)-2-oxopropyl)-4(3H)-quinazolinone; 3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one; trans-3-(beta-Keto-gamma-(3-hydroxy-2-piperidyl)propyl)-4-quinazolone; 4(3H)-Quinazolinone, 3-(3-(3-hydroxy-2-piperidinyl)-2-oxopropyl)-, (2S-trans)-; 9SF
Click to Show/Hide
|
||||
| Species Origin | Dichroa febrifuga ... | Click to Show/Hide | |||
| Dichroa febrifuga | |||||
| Disease | Blastomycosis [ICD-11: 1F22] | Investigative | [1] | ||
| Structure |
|
Click to Download Mol2D MOL |
|||
| ADMET Property |
Absporption
Caco-2 Permeability
-5.808
MDCK Permeability
-4.837
PAMPA
+++
HIA
- - -
Distribution
VDss
0.338
PPB
39.5%
BBB
- - -
Metabolism
CYP1A2 inhibitor
- - -
CYP1A2 substrate
+
CYP2C19 inhibitor
- - -
CYP2C19 substrate
- - -
CYP2C9 inhibitor
- - -
CYP2C9 substrate
- - -
CYP2D6 inhibitor
- - -
CYP2D6 substrate
- - -
CYP3A4 inhibitor
- - -
CYP3A4 substrate
- - -
CYP2B6 inhibitor
+++
CYP2B6 substrate
- - -
CYP2C8 inhibitor
+
HLM Stability
- - -
Excretion
CLplasma
7.315
T1/2
1.472
Toxicity
DILI
+
Rat Oral Acute Toxicity
-
FDAMDD
+
Respiratory
++
Human Hepatotoxicity
+
Ototoxicity
-
Drug-induced Nephrotoxicity
-
Drug-induced Neurotoxicity
+++
Hematotoxicity
-
Genotoxicity
+++
Tips: 1. For the classification endpoints, the prediction probability values are transformed into six symbols: 0-0.1 (- - -), 0.1-0.3 (- -), 0.3-0.5 (-), 0.5-0.7 (+), 0.7-0.9 (++), and 0.9-1.0 (+++).
2. Additionally, the corresponding relationships of the three labels are as follows: excellent; medium; poor.
Click to Show/Hide
|
||||
| Click to Show/Hide the Molecular Information and External Link(s) of This Natural Product | |||||
| Formula |
C16H19N3O3
|
||||
| PubChem CID | |||||
| Canonical SMILES |
C1CC(C(NC1)CC(=O)CN2C=NC3=CC=CC=C3C2=O)O
|
||||
| InChI |
1S/C16H19N3O3/c20-11(8-14-15(21)6-3-7-17-14)9-19-10-18-13-5-2-1-4-12(13)16(19)22/h1-2,4-5,10,14-15,17,21H,3,6-9H2/t14-,15+/m1/s1
|
||||
| InChIKey |
FWVHWDSCPKXMDB-CABCVRRESA-N
|
||||
| CAS Number |
CAS 24159-07-7
|
||||
| Herb ID | |||||
| SymMap ID | |||||
| Combinatorial Therapeutic Effect(s) Validated Clinically or Experimentally | ||||||
|---|---|---|---|---|---|---|
| α. A List of Drug(s) Whose Efficacy can be Enhanced by This NP | ||||||
| Chloroquine | Malaria | Click to Show/Hide the Molecular Data of This Drug | ||||
| Achieving Therapeutic Synergy | Click to Show/Hide | |||||
| Representative Experiment Reporting the Effect of This Combination | [2] | |||||
| Detail(s) |
Combination Info
click to show the detail info of this combination
|
|||||
| In-vivo Model | Mice were infected intraperitoneally with parasitized erythro-cytes. | |||||
| Experimental
Result(s) |
Malaria parasites in the mice given chloroquine plus alkaloids decreased on day 6 and then were not detected by a microscopic examination during observation period. | |||||
