Natural Product: ENC002728

NPs Basic Information

Download MOL File
Name
Dihydroauroglaucin
Molecular Formula C19H24O3
IUPAC Name*
2-[(1E,3E)-hepta-1,3-dienyl]-3,6-dihydroxy-5-(3-methylbut-2-enyl)benzaldehyde
SMILES
CCC/C=C/C=C/C1=C(C=C(C(=C1C=O)O)CC=C(C)C)O
InChI
InChI=1S/C19H24O3/c1-4-5-6-7-8-9-16-17(13-20)19(22)15(12-18(16)21)11-10-14(2)3/h6-10,12-13,21-22H,4-5,11H2,1-3H3/b7-6+,9-8+
InChIKey
JXIPKNRBDKQMAN-BLHCBFLLSA-N
Synonyms
DIHYDROAUROGLAUCIN; Auroglaucin, dihydro-; CHEBI:68190; 854182JP77; 2-(1E,3E)-1,3-Heptadien-1-yl-3,6-dihydroxy-5-(3-methyl-2-buten-1-yl)benzaldehyde; Benzaldehyde, 2-(1E,3E)-1,3-heptadien-1-yl-3,6-dihydroxy-5-(3-methyl-2-buten-1-yl)-; 77102-91-1; CHEMBL1813665; UNII-854182JP77; Q27136684
CAS 77102-91-1
PubChem CID 51340292
ChEMBL ID CHEMBL1813665
*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: 300.4 ALogp: 5.8
HBD: 2 HBA: 3
Rotatable Bonds: 7 Lipinski's rule of five: Rejected
Polar Surface Area: 57.5 Aromatic Rings: 1
Heavy Atoms: 22 QED Weighted: 0.315

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.931 MDCK Permeability: 0.00002460
Pgp-inhibitor: 0.005 Pgp-substrate: 0.05
Human Intestinal Absorption (HIA): 0.006 20% Bioavailability (F20%): 0.006
30% Bioavailability (F30%): 0.051

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.208 Plasma Protein Binding (PPB): 99.68%
Volume Distribution (VD): 3.98 Fu: 1.07%

ADMET: Metabolism

CYP1A2-inhibitor: 0.944 CYP1A2-substrate: 0.832
CYP2C19-inhibitor: 0.199 CYP2C19-substrate: 0.552
CYP2C9-inhibitor: 0.454 CYP2C9-substrate: 0.95
CYP2D6-inhibitor: 0.373 CYP2D6-substrate: 0.894
CYP3A4-inhibitor: 0.489 CYP3A4-substrate: 0.189

ADMET: Excretion

Clearance (CL): 3.636 Half-life (T1/2): 0.342

ADMET: Toxicity

hERG Blockers: 0.34 Human Hepatotoxicity (H-HT): 0.47
Drug-inuced Liver Injury (DILI): 0.677 AMES Toxicity: 0.737
Rat Oral Acute Toxicity: 0.783 Maximum Recommended Daily Dose: 0.927
Skin Sensitization: 0.965 Carcinogencity: 0.734
Eye Corrosion: 0.26 Eye Irritation: 0.922
Respiratory Toxicity: 0.883
*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
ENC002292 0.714 D05QDC 0.240
ENC005183 0.590 D0B1IP 0.238
ENC002291 0.558 D0O1UZ 0.218
ENC000863 0.519 D06JGH 0.214
ENC004246 0.476 D06BLQ 0.206
ENC005507 0.449 D0J1VY 0.204
ENC003327 0.429 D03VFL 0.200
ENC002204 0.414 D0U5CE 0.198
ENC005422 0.405 D03LGG 0.198
ENC004248 0.392 D0S7WX 0.194
*Note: the compound similarity was calculated by RDKIT.