Natural Product (NP) Details
| General Information of the NP (ID: NP7415) | |||||
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| Name |
Melatonin
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| Synonyms |
Melatonine; Circadin; 5-Methoxy-N-acetyltryptamine; BRN 0205542; Melatonex
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| Species Origin | Homo sapiens ... | Click to Show/Hide | |||
| Homo sapiens | |||||
| Disease | Insomnia [ICD-11: 7A00-7A0Z] | Approved | [1] | ||
| Structure |
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Click to Download Mol2D MOL |
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| ADMET Property |
Absporption
Caco-2 Permeability
-4.835
MDCK Permeability
-4.571
PAMPA
-
HIA
+
Distribution
VDss
0.011
PPB
51.2%
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
7.852
T1/2
0.839
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 |
C13H16N2O2
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| PubChem CID | |||||
| Canonical SMILES |
CC(=O)NCCC1=CNC2=C1C=C(C=C2)OC
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| InChI |
1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16)
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| InChIKey |
DRLFMBDRBRZALE-UHFFFAOYSA-N
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| CAS Number |
CAS 73-31-4
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| Herb ID | |||||
| SymMap ID | |||||
| TCMSP ID | |||||
| TTD Drug ID | |||||
| Combinatorial Therapeutic Effect(s) Validated Clinically or Experimentally | ||||||
|---|---|---|---|---|---|---|
| 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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| Molecule(s)
Regulation |
Up-regulation | Expression | TP53 | Molecule Info |
Pathway MAP
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| In-vivo Model | Four-week-old female CD-1 (ICR) mice weighing 20 +/- 2 g were used in this study. | |||||
| Experimental
Result(s) |
Melatonin and ghrelin showed synergistic effect on preventing cisplatin-induced ovarian damage via regulation of FOXO3a phosphorylation and binding to the p27 Kip1 promoter in primordial follicles. | |||||
| Target and Pathway | ||||
|---|---|---|---|---|
| Target(s) | Melatonin receptor type 1A (MTNR1A) | Molecule Info | [3] | |
| Quinone reductase 2 (NQO2) | Molecule Info | [4] | ||
| KEGG Pathway | Neuroactive ligand-receptor interaction | Click to Show/Hide | ||
| 2 | Circadian entrainment | |||
| Reactome | Class A/1 (Rhodopsin-like receptors) | Click to Show/Hide | ||
| 2 | G alpha (i) signalling events | |||
| WikiPathways | GPCRs, Class A Rhodopsin-like | Click to Show/Hide | ||
| 2 | Small Ligand GPCRs | |||
| 3 | GPCR ligand binding | |||
| 4 | GPCR downstream signaling | |||
