Natural Product (NP) Details

General Information of the NP (ID: NP0982)
Name
Idebenone
Synonyms
idebenone; 58186-27-9; Idebenona; Idebenonum; CV 2619; 2-(10-hydroxydecyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione; CV-2619; UNII-HB6PN45W4J; BRN 2001459; CHEBI:31687; 2-(10-Hydroxydecyl)-5,6-dimethoxy-3-methyl-p-benzoquinone; 2-(10-Hydroxydecyl)-5,6-dimethoxy-3-methyl-1,4-benzoquinone; 6-(10-Hydroxydecyl)-2,3-dimethoxy-5-methyl-1,4-benzoquinone; HB6PN45W4J; Raxone; 5,6-DIMETHOXY-2-(10-HYDROXYDECYL)-3-METHYL-1,4-BENZOQUINONE; 2,5-Cyclohexadiene-1,4-dione, 2-(10-hydroxydecyl)-5,6-dimethoxy-3-methyl-; MFCD00274552; NCGC00160514-01; 2-(10-hydroxydecyl)-5,6-dimethoxy-3-methylbenzo-1,4-quinone; 2,5-Cyclohexadiene-1,4-dione, 5,6-dimethoxy-2-(10-hydroxydecyl)-3-methyl-; 2-(10-hydroxydecyl)-5,6-dimethoxy-3-methyl-2,5-cyclohexadiene-1,4-dione; 2-(10-hydroxydecyl)-6-methoxy-3-methyl-5-(trideuteriomethoxy)cyclohexa-2,5-diene-1,4-dione; DSSTox_CID_20678; DSSTox_RID_79536; DSSTox_GSID_40678; Idebenonum [Latin]; Idebenona [Spanish]; Idebenone [INN:JAN]; 2,3-dimethoxy-5-methyl-6-(10'-hydroxydecyl)-1,4-benzoquinone; 2,3-Dimethoxy-6-(10-hydroxydecyl)-5-methyl-1,4-benzoquinone; SMR000466364; CAS-58186-27-9; SR-01000759378; Cerestabon; Sovrima; Catena; Mnesis; Avan; Raxone (TN); PubChem13642; SNT-MC17; SCHEMBL28320; Idebenone (JAN/USAN/INN); MLS000759487; MLS001032035; MLS001424002; MLS006011882; Idebenone, analytical standard; CHEMBL252556; QSA-10; DTXSID0040678; Idebenone, >=98% (HPLC); FR114; HMS2051O06; HMS2089D08; HMS3393O06; HMS3656K22; HMS3713A10; HMS3884B12; Pharmakon1600-01505755; ALBB-027258; BCP09116; HY-N0303; STR09227; ZINC1542890; Tox21_111864; BBL025842; BDBM50505498; NSC759228; s2605; STK801942; AKOS005622577; Tox21_111864_1; AC-4337; CCG-100846; KS-5193; MCULE-6391829243; NC00096; NSC 759228; NSC-759228; SB19130; NCGC00160514-02; NCGC00160514-03; AK161748; SY051193; SBI-0207024.P001; AB0010667; DB-053168; FT-0617205; I0848; SW219495-1; A11707; D01750; J10031; M-1155; AB00639997-04; AB00639997-06; AB00639997_07; AB00639997_08; 186I279; A-68500; A831776; Q4197874; SR-01000759378-4; SR-01000759378-5; SR-01000759378-6; BRD-K37516142-001-01-4; 2,3-Dimethoxy-6-(10-hydroxydecyl)-5-methylbenzoquinone; 2,3-Dimethoxy-6-(10-hydroxydecyl)-5-methyl-1,4benzoquinone; 2,3-dimethoxy-5-methyl-6-(10-oxidanyldecyl)cyclohexa-2,5-diene-1,4-dione
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Species Origin Diplocentrus melici ...     Click to Show/Hide
Diplocentrus melici
Kingdom: Metazoa
Phylum: Arthropoda
Class: Arachnida
Order: Scorpiones
Family: Diplocentridae
Genus: Diplocentrus
Species: Diplocentrus melici
Vitex pseudo-negundo methanolic extract
SuperKingdom: Eukaryota
Kingdom: Plantae
Phylum: Tracheophyta
Class: Magnoliopsida
Order: Lamiales
Family: Lamiaceae
Genus: Vitex
Species: V. negundo
Disease Mild neurocognitive disorder [ICD-11: 6D71] Approved [1]
Cervical cancer [ICD-11: 2C77] Investigative
Structure
Click to Download Mol
2D MOL

3D MOL

ADMET Property
Absporption
Caco-2 Permeability
 -5.011
 
MDCK Permeability
 -4.749
 
PAMPA
 - - -
 
HIA
 ++
 
Distribution
VDss
 0.361
 
PPB
 97.8%
 
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
 4.412
 
T1/2
 0.808
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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Formula
C19H30O5
PubChem CID
3686
Canonical SMILES
CC1=C(C(=O)C(=C(C1=O)OC)OC)CCCCCCCCCCO
InChI
1S/C19H30O5/c1-14-15(12-10-8-6-4-5-7-9-11-13-20)17(22)19(24-3)18(23-2)16(14)21/h20H,4-13H2,1-3H3
InChIKey
JGPMMRGNQUBGND-UHFFFAOYSA-N
CAS Number
CAS 58186-27-9
ChEBI ID
CHEBI:31687
TTD Drug ID
D0MM8N
Combinatorial Therapeutic Effect(s) Validated Clinically or Experimentally
    α. A List of Drug(s) Whose Efficacy can be Enhanced by This NP
          Rasagiline      Parkinsonism     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		 Up-regulation Expression DICER1  Molecule Info 
Pathway MAP
Up-regulation Expression Lin-28A  Molecule Info 
Pathway MAP
Up-regulation Expression LIN28B  Molecule Info 
Pathway MAP
Down-regulation Expression microRNA let-7a-3  Molecule Info 
Pathway MAP
                    Experimental
                    Result(s)		 Combination therapy with rasagiline and idebenone produced a synergistic effect that ameliorated RIR injury, restored visual function and provided neuroprotection.
References
Reference 1 Drugs@FDA. U.S. Food and Drug Administration. U.S. Department of Health & Human Services. 2015
Reference 2 Synergistic neuroprotective effect of rasagiline and idebenone against retinal ischemia-reperfusion injury via the Lin28-let-7-Dicer pathway. Oncotarget. 2018 Jan 30;9(15):12137-12153.
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