Natural Product (NP) Details
| General Information of the NP (ID: NP2616) | |||||
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| Name |
Curdione
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| Synonyms |
Curdione; 13657-68-6; Germacr-1(10)-ene-5,8-dione; Cyclodecene-1,4-dione, 6,10-dimethyl-3-(1-methylethyl)-, (3S-(3R*,6E,10R*))-; SCHEMBL3297349; CHEBI:81131; HY-N0353; MFCD28977990; s9164; ZINC12153222; CCG-266841; 6-Cyclodecene-1,4-dione, 6,10-dimethyl-3-(1-methylethyl)-, (3S-(3R*,6E,10R*))- (9CI); AS-72874; N1432; C17493; Q15410914; (3S,6E,10S)-6,10-dimethyl-3-(propan-2-yl)cyclodec-6-ene-1,4-dione
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| Species Origin | Curcuma zedoaria ... | Click to Show/Hide | |||
| Curcuma zedoaria | |||||
| Disease | Renal cell carcinoma [ICD-11: 2C90] | Phase 2 | [1] | ||
| Structure |
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Click to Download Mol2D MOL |
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| ADMET Property |
Absporption
Caco-2 Permeability
-4.67
MDCK Permeability
-4.518
PAMPA
- - -
HIA
- - -
Distribution
VDss
0.126
PPB
87%
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
9.561
T1/2
0.946
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 |
C15H24O2
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| PubChem CID | |||||
| Canonical SMILES |
CC1CCC=C(CC(=O)C(CC1=O)C(C)C)C
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| InChI |
1S/C15H24O2/c1-10(2)13-9-14(16)12(4)7-5-6-11(3)8-15(13)17/h6,10,12-13H,5,7-9H2,1-4H3/b11-6+/t12-,13-/m0/s1
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| InChIKey |
KDPFMRXIVDLQKX-NHFJXKHHSA-N
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| CAS Number |
CAS 13657-68-6
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| ChEBI ID | |||||
| Herb ID | |||||
| SymMap ID | |||||
| TCMSP 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 | ||||||
| Germacrone | Idiopathic pulmonary fibrosis | 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 |
Down-regulation | Expression | BCL-xL | Molecule Info |
Pathway MAP
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| In-vitro Model | MDA-MB-231 | CVCL_0062 | Breast adenocarcinoma | Homo sapiens | ||
| MCF-7 | CVCL_0031 | Invasive breast carcinoma | Homo sapiens | |||
| Experimental
Result(s) |
Germacrone enhanced furanodiene's anti-proliferative effect. | |||||
| β. A List of Drug(s) Whose Adverse Effect can be Decreased by This NP | ||||||
| Doxorubicin | Solid tumour/cancer | Click to Show/Hide the Molecular Data of This Drug | ||||
| Decreasing Adverse Drug Reaction | 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 | BCL-2 | Molecule Info |
Pathway MAP
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| In-vitro Model | H9c2(2-1) | CVCL_0286 | Healthy | Rattus norvegicus | ||
| Experimental
Result(s) |
Curdione ameliorated doxorubicin-induced cardiotoxicity through suppressing oxidative stress and activating Nrf2/HO-1 pathway. | |||||
