Natural Product (NP) Details
| General Information of the NP (ID: NP0393) | |||||
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| Name |
Caffeine citrate
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| Synonyms |
Caffeine citrate; 69-22-7; Caffeine, Citrated; Caffeine citrated; UNII-U26EO4675Q; U26EO4675Q; NCGC00015208-09; Caffeina citrate; Citrated caffein; 2-hydroxypropane-1,2,3-tricarboxylic acid;1,3,7-trimethylpurine-2,6-dione; DSSTox_CID_26938; DSSTox_RID_82023; DSSTox_GSID_46938; Caffeine citrate (1:1); CAS-69-22-7; CAFFEINECITRATED; C8H10N4O2.C6H8O7; Caffeine, citrated [NF]; Citric acid, compd. with caffeine (1:1); Cafcit (TN); 1,2,3-Propanetricarboxylic acid, 2-hydroxy-, mixt. with 3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dione; Caffeine citrate (USP); caffeine-citric acid 1/1; SCHEMBL452067; CHEMBL1200569; DTXSID5046938; Caffeine mixture with citric acid; NSC63248; Tox21_110099; 7902AF; NSC-63248; AKOS030254796; Tox21_110099_1; NCGC00015208-19; DB-055239; FT-0623368; D07603; Q2974480; 1,3,7-trimethyl-1H-purine-2,6(3H,7H)-dione 2-hydroxypropane-1,2,3-tricarboxylate
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| Species Origin | Paullinia cupana ... | Click to Show/Hide | |||
| Paullinia cupana | |||||
| Disease | Apnea [ICD-11: KB2A] | Approved | [1] | ||
| Structure |
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Click to Download Mol2D MOL |
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| ADMET Property |
Absporption
Caco-2 Permeability
-4.301
MDCK Permeability
-4.647
PAMPA
-
HIA
- - -
Distribution
VDss
-0.184
PPB
32.5%
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
0.909
T1/2
1.976
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.
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| Click to Show/Hide the Molecular Information and External Link(s) of This Natural Product | |||||
| Formula |
C14H18N4O9
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| PubChem CID | |||||
| Canonical SMILES |
CN1C=NC2=C1C(=O)N(C(=O)N2C)C.C(C(=O)O)C(CC(=O)O)(C(=O)O)O
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| InChI |
1S/C8H10N4O2.C6H8O7/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2;7-3(8)1-6(13,5(11)12)2-4(9)10/h4H,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
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| InChIKey |
RCQXSQPPHJPGOF-UHFFFAOYSA-N
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| CAS Number |
CAS 69-22-7
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| Combinatorial Therapeutic Effect(s) Validated Clinically or Experimentally | ||||||
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| α. A List of Drug(s) Whose Efficacy can be Enhanced by This NP | ||||||
| Cisplatin | Bladder cancer | 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
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| Biological
Regulation |
Up-regulation | Cell cycle arrest in G0/G1 phase | ||||
| In-vitro Model | HOS | CVCL_0312 | Osteosarcoma | Homo sapiens | ||
| HT-1080 | CVCL_0317 | Fibrosarcoma | Homo sapiens | |||
| DLM8 | CVCL_6669 | Mouse osteosarcoma | Mus musculus | |||
| In-vivo Model | LM8 and HT1080 cells were suspended (5 * 105 cells/100 ul) in Matrigel and injected subcutaneously into female athymic nude mice. | |||||
| Experimental
Result(s) |
Cisplatin combined with caffeine citrate significantly reinforced the anticancer effect compared with cisplatin alone, combination of cisplatin and anhydrous caffeine, and combination of cisplatin and citric acid. | |||||
