Natural Product (NP) Details
| General Information of the NP (ID: NP5827) | |||||
|---|---|---|---|---|---|
| Name |
N-butylphthalide
|
||||
| Synonyms |
Butylphthalide; 6066-49-5; 3-n-Butylphthalide; 3-BUTYLPHTHALIDE; 3-butylisobenzofuran-1(3H)-one; 1(3H)-Isobenzofuranone, 3-butyl-; 3-N-BUTYLPHATHLIDE; Phthalide, 3-butyl-; N-butylphthalide; 3-Butyl-2-benzofuran-1(3H)-one; 3-n-Butylphthalide;3-Butylphthalide; (S)-3-Butyl-1(3H)-isobenzofuranone; 3-butyl-1,3-dihydro-2-benzofuran-1-one; 3-Butyl-1(3H)-isobenzofuranone; FEMA No. 3334; CCRIS 7107; Butylphthalide [INN]; EINECS 228-000-8; 3-butyl-3H-isobenzofuran-1-one; 3-butyl-3H-2-benzofuran-1-one; 3-butyl phthalide; ACMC-20mrif; (+/-)-butylphthalide; Rac-3-n-butylphthalide; Butylphthalide (Natural); dibutyl2,2-thiobisacetate; SCHEMBL716879; CHEMBL248594; DTXSID50863687; HMS3886B22; BCP30933; HY-B0647; MFCD01704513; s9263; AKOS005362658; CCG-266504; CS-3609; DB12749; 3-N-Butylphthalide, >=98% (HPLC); AK114739; AS-56990; 3-Butylphthalide pound>>3-n-Butylphthalide; 1(3H)-Isobenzofuranone, 3-butyl-, (R)-; FT-0698673; Y0018; C17854; 066B495; Q5003180; 93133-67-6
Click to Show/Hide
|
||||
| Species Origin | Apium graveolens ... | Click to Show/Hide | |||
| Apium graveolens | |||||
| Disease | Vascular dementia [ICD-11: 6D81] | Phase 3 | [1] | ||
| Structure |
|
Click to Download Mol2D MOL |
|||
| ADMET Property |
Absporption
Caco-2 Permeability
-4.988
MDCK Permeability
-4.664
PAMPA
-
HIA
- - -
Distribution
VDss
-0.142
PPB
98.8%
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
4.825
T1/2
1.016
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 |
C12H14O2
|
||||
| PubChem CID | |||||
| Canonical SMILES |
CCCCC1C2=CC=CC=C2C(=O)O1
|
||||
| InChI |
1S/C12H14O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h4-7,11H,2-3,8H2,1H3
|
||||
| InChIKey |
HJXMNVQARNZTEE-UHFFFAOYSA-N
|
||||
| CAS Number |
CAS 6066-49-5
|
||||
| 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 | ||||||
| Fluconazole | Fungal infection | 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
|
|||||
| Molecule(s)
Regulation |
Down-regulation | Expression | BICDL1 | Molecule Info | ||
| Down-regulation | Expression | BICDL2 | Molecule Info | |||
| Biological
Regulation |
Up-regulation | ROS accumulation | ||||
| In-vitro Model | Candida albicans | Microorganism model | Candida albicans | |||
| Experimental
Result(s) |
The synergistic effects between n-butylphthalide and fluconazole potentially relied on the mechanism that n-butylphthalide significantly promoted drug uptake, and suppressed drug efflux via down-regulating the drug transporter encoding genes CDR1 and CDR2. | |||||
