Natural Product: ENC002292

NPs Basic Information

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Name
Tetrahydroauroglaucin
Molecular Formula C19H26O3
IUPAC Name*
2-[(E)-hept-1-enyl]-3,6-dihydroxy-5-(3-methylbut-2-enyl)benzaldehyde
SMILES
CCCCC/C=C/C1=C(C=C(C(=C1C=O)O)CC=C(C)C)O
InChI
InChI=1S/C19H26O3/c1-4-5-6-7-8-9-16-17(13-20)19(22)15(12-18(16)21)11-10-14(2)3/h8-10,12-13,21-22H,4-7,11H2,1-3H3/b9-8+
InChIKey
FYGPFTSGVSZKAJ-CMDGGOBGSA-N
Synonyms
TETRAHYDROAUROGLAUCIN; Aspergin; CHEMBL1811938; CHEBI:68189; 40434-07-9; 4869C436N3; Gentisaldehyde, 6-(1-heptenyl)-3-(3-methyl-2-butenyl)-; 2-[(E)-hept-1-enyl]-3,6-dihydroxy-5-(3-methylbut-2-enyl)benzaldehyde; Benzaldehyde, 2-(1-hepten-1-yl)-3,6-dihydroxy-5-(3-methyl-2-buten-1-yl)-; 33514-92-0; Tetraydroauroglaucin; UNII-4869C436N3; BDBM50350092; HY-N10284; CS-0373524; Q27136683; 2,5-dihydroxy-3-(3-methyl-2-butenyl)-6-[(1e)-1-heptenyl]-benzaldehyde; 2-[(E)-1-Heptenyl]-3,6-dihydroxy-5-(3-methyl-2-butenyl)benzaldehyde
CAS 40434-07-9
PubChem CID 14355117
ChEMBL ID CHEMBL1811938
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Lipids and lipid-like mol
      • Class: Prenol lipids
        • Subclass: Quinone and hydroquinone
          • Direct Parent: Prenylated hydroquinones

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: 302.4 ALogp: 6.2
HBD: 2 HBA: 3
Rotatable Bonds: 8 Lipinski's rule of five: Rejected
Polar Surface Area: 57.5 Aromatic Rings: 1
Heavy Atoms: 22 QED Weighted: 0.294

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.873 MDCK Permeability: 0.00002840
Pgp-inhibitor: 0.005 Pgp-substrate: 0.01
Human Intestinal Absorption (HIA): 0.005 20% Bioavailability (F20%): 0.005
30% Bioavailability (F30%): 0.029

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.381 Plasma Protein Binding (PPB): 99.32%
Volume Distribution (VD): 4.671 Fu: 1.12%

ADMET: Metabolism

CYP1A2-inhibitor: 0.958 CYP1A2-substrate: 0.725
CYP2C19-inhibitor: 0.527 CYP2C19-substrate: 0.499
CYP2C9-inhibitor: 0.656 CYP2C9-substrate: 0.964
CYP2D6-inhibitor: 0.691 CYP2D6-substrate: 0.888
CYP3A4-inhibitor: 0.43 CYP3A4-substrate: 0.141

ADMET: Excretion

Clearance (CL): 3.26 Half-life (T1/2): 0.321

ADMET: Toxicity

hERG Blockers: 0.222 Human Hepatotoxicity (H-HT): 0.241
Drug-inuced Liver Injury (DILI): 0.435 AMES Toxicity: 0.715
Rat Oral Acute Toxicity: 0.754 Maximum Recommended Daily Dose: 0.952
Skin Sensitization: 0.962 Carcinogencity: 0.715
Eye Corrosion: 0.5 Eye Irritation: 0.933
Respiratory Toxicity: 0.816
*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.