Natural Product: ENC000822

NPs Basic Information

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Name
Atromentin
Molecular Formula C18H12O6
IUPAC Name*
2,5-dihydroxy-3,6-bis(4-hydroxyphenyl)cyclohexa-2,5-diene-1,4-dione
SMILES
C1=CC(=CC=C1C2=C(C(=O)C(=C(C2=O)O)C3=CC=C(C=C3)O)O)O
InChI
InChI=1S/C18H12O6/c19-11-5-1-9(2-6-11)13-15(21)17(23)14(18(24)16(13)22)10-3-7-12(20)8-4-10/h1-8,19-21,24H
InChIKey
FKQQKMGWCJGUCS-UHFFFAOYSA-N
Synonyms
Atromentin; 519-67-5; 2,5-dihydroxy-3,6-bis(4-hydroxyphenyl)cyclohexa-2,5-diene-1,4-dione; 2,5-dihydroxy-3,6-bis(4-hydroxyphenyl)-1,4-benzoquinone; CHEMBL4593579; NSC-187730; p-Benzoquinone, 2,5-dihydroxy-3,6-bis(p-hydroxyphenyl)-; 2,5-Cyclohexadiene-1,4-dione, 2,5-dihydroxy-3,6-bis(4-hydroxyphenyl)-; 59557692U6; NSC 187730; SCHEMBL9176577; DTXSID60199863; CHEBI:149660; BDBM50536674; NSC187730; UNII-59557692U6; Q4817643; p-Benzoquinone,5-dihydroxy-3,6-bis(p-hydroxyphenyl)-; 2,4-dione, 2,5-dihydroxy-3,6-bis(4-hydroxyphenyl)-; 2,5-dihydroxy-3,6-bis(p-hydroxyphenyl)-p-benzoquinone; 2,5-Dihydroxy-3,6-bis(4-hydroxyphenyl)benzo-1,4-quinone #; 3',4,4'',6'-tetrahydroxy[1,1':4',1''-terphenyl]-2',5'-dione; 2,5-DIHYDROXY-3,6-BIS(4-HYDROXYPHENYL)-2,5-CYCLOHEXADIENE-1,4-DIONE; 1(4),2(3),2(6),3(4)-tetrahydroxy[1(1),2(1):2(4),3(1)-terphenyl]-2(2),2(5)-dione
CAS 519-67-5
PubChem CID 99148
ChEMBL ID CHEMBL4593579
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organic oxygen compounds
      • Class: Organooxygen compounds
        • Subclass: Carbonyl compounds
          • Direct Parent: P-benzoquinones

ClassyFire Version 1.0
PMID:27867422

NPs Species Source

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NPs Content

*Note: The vaules in Content Percentage are calculated by dividing the content value by the maximum content value in NP Content.
**Note: The units with different NP content, due to their incomparable values, are separated into different tables.

NPs Biological Activity

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NPs Physi-Chem Properties

Molecular Weight: 324.3 ALogp: 2.3
HBD: 4 HBA: 6
Rotatable Bonds: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 115.0 Aromatic Rings: 3
Heavy Atoms: 24 QED Weighted: 0.63

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.786 MDCK Permeability: 0.00000629
Pgp-inhibitor: 0.008 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.011 20% Bioavailability (F20%): 0.002
30% Bioavailability (F30%): 0.028

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.034 Plasma Protein Binding (PPB): 97.36%
Volume Distribution (VD): 0.317 Fu: 1.11%

ADMET: Metabolism

CYP1A2-inhibitor: 0.674 CYP1A2-substrate: 0.091
CYP2C19-inhibitor: 0.183 CYP2C19-substrate: 0.051
CYP2C9-inhibitor: 0.62 CYP2C9-substrate: 0.918
CYP2D6-inhibitor: 0.566 CYP2D6-substrate: 0.159
CYP3A4-inhibitor: 0.384 CYP3A4-substrate: 0.088

ADMET: Excretion

Clearance (CL): 0.791 Half-life (T1/2): 0.417

ADMET: Toxicity

hERG Blockers: 0.012 Human Hepatotoxicity (H-HT): 0.919
Drug-inuced Liver Injury (DILI): 0.992 AMES Toxicity: 0.236
Rat Oral Acute Toxicity: 0.393 Maximum Recommended Daily Dose: 0.029
Skin Sensitization: 0.462 Carcinogencity: 0.041
Eye Corrosion: 0.003 Eye Irritation: 0.013
Respiratory Toxicity: 0.395
*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

*Note: the compound similarity was calculated by RDKIT.