Natural Product (NP) Details
| General Information of the NP (ID: NP7424) | |||||
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| Name |
Emodin
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| Synonyms |
Emodol; Frangula emodin; Schuttgelb; Rheum emodin; Frangulic acid; Persian Berry Lake
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| Species Origin | Rumex patientia ... | Click to Show/Hide | |||
| Rumex patientia | |||||
| Oplopanax elatus | |||||
| Cassia obtusifolia | |||||
| Polygonum perfoliatum | |||||
| Vismia orientalis Engl. | |||||
| Disease | Zoonotic viral disease [ICD-11: 1D6Y] | Investigative | [1] | ||
| Structure |
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Click to Download Mol2D MOL |
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| ADMET Property |
Absporption
Caco-2 Permeability
-5.141
MDCK Permeability
-4.826
PAMPA
++
HIA
- - -
Distribution
VDss
0.652
PPB
95.2%
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
2.932
T1/2
1.43
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 |
C15H10O5
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| PubChem CID | |||||
| Canonical SMILES |
CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O)O
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| InChI |
1S/C15H10O5/c1-6-2-8-12(10(17)3-6)15(20)13-9(14(8)19)4-7(16)5-11(13)18/h2-5,16-18H,1H3
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| InChIKey |
RHMXXJGYXNZAPX-UHFFFAOYSA-N
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| CAS Number |
CAS 518-82-1
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| Herb ID | |||||
| ETMC ID | |||||
| SymMap ID | |||||
| TCMSP ID | |||||
| TTD Drug ID | |||||
| 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 | ||||||
| Cytarabine | Mantle cell lymphoma | Click to Show/Hide the Molecular Data of This Drug | ||||
| Augmenting Drug Sensitivity | 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 |
Down-regulation | Phosphorylation | AKT1 | Molecule Info |
Pathway MAP
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| Up-regulation | Expression | BAX | Molecule Info |
Pathway MAP
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| Down-regulation | Expression | BCL-2 | Molecule Info |
Pathway MAP
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| Down-regulation | Expression | BID | Molecule Info |
Pathway MAP
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| Up-regulation | Cleavage | CASP3 | Molecule Info |
Pathway MAP
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| Down-regulation | Phosphorylation | ERK1 | Molecule Info |
Pathway MAP
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| Down-regulation | Phosphorylation | ERK2 | Molecule Info |
Pathway MAP
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| Down-regulation | Phosphorylation | mTOR | Molecule Info |
Pathway MAP
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| Down-regulation | Phosphorylation | S6K1 | Molecule Info |
Pathway MAP
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| In-vitro Model | HL-60 | CVCL_0002 | Adult acute myeloid leukemia | Homo sapiens | ||
| ARAC-8C | CVCL_GZ09 | T acute lymphoblastic leukemia | Homo sapiens | |||
| Jurkat | CVCL_0065 | T acute lymphoblastic leukemia | Homo sapiens | |||
| MOLT-4 | CVCL_0013 | Adult T acute lymphoblastic leukemia | Homo sapiens | |||
| CA46 | CVCL_1101 | Burkitt lymphoma | Homo sapiens | |||
| In-vivo Model | Around 1.5*107 HL-60/H3 cells were subcutaneously injected into the right flank of BALB/C-nude mice. | |||||
| Experimental
Result(s) |
Emodin significantly enhanced chemosensitivity of AML cells to Ara-C, inhibited leukemic cell growth, and improved survival in the mouse xenograft model of AML. Dual targeting of Akt and ERK signaling pathways might contribute to the anti-leukemia effects on AML cells in vitro and in vivo. | |||||
| Gemcitabine | Solid tumour/cancer | Click to Show/Hide the Molecular Data of This Drug | ||||
| Augmenting Drug Sensitivity | Click to Show/Hide | |||||
| Representative Experiment Reporting the Effect of This Combination | [3] | |||||
| Detail(s) |
Combination Info
click to show the detail info of this combination
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| Molecule(s)
Regulation |
Down-regulation | Expression | p105 | Molecule Info |
Pathway MAP
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| Down-regulation | Expression | XIAP | Molecule Info |
Pathway MAP
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| In-vitro Model | SW1990 | CVCL_1723 | Pancreatic adenocarcinoma | Homo sapiens | ||
| Experimental
Result(s) |
Emodin enhances the antitumor effect of gemcitabine in SW1990 pancreatic cancer in vitro and in vivo, which may be via the downregulation of NF-kappaB expression, thus inhibiting the expression of XIAP. | |||||
