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

Endophyte ID Endophyte Name Family Genus Taxonomy ID GenBank ID Closest GenBank ID Reference
Endophyte ID Endophyte Name Family Genus Taxonomy ID GenBank ID Closest GenBank ID Reference

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

Bioactivity Name Target ID Target Name Target Type Target Organism Target Organism ID Potency of Bioactivity Activity Type Value Unit Endophyte ID Endophyte Name
Bioactivity Name Target ID Target Name Target Type Target Organism Target Organism ID Potency of Bioactivity Activity Type Value Unit Endophyte ID Endophyte Name

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:

Similar NPs Similar Drugs
NPs ID NPs 2D Structure Similarity Score TTD ID Drug 2D Structure Similarity Score
ENC002728 0.714 D0O1UZ 0.281
ENC002291 0.690 D0U5CE 0.274
ENC000863 0.644 D03LGG 0.274
ENC005183 0.550 D0UE9X 0.245
ENC004248 0.493 D0O1TC 0.230
ENC004380 0.486 D0L7AS 0.229
ENC005507 0.468 D0N3NO 0.229
ENC004246 0.458 D06FEA 0.229
ENC003326 0.457 D0P1FO 0.228
ENC003327 0.446 D03VFL 0.221
*Note: the compound similarity was calculated by RDKIT.