Natural Product: ENC000863

NPs Basic Information

Download MOL File
Name
Flavoglaucin
Molecular Formula C19H28O3
IUPAC Name*
2-heptyl-3,6-dihydroxy-5-(3-methylbut-2-enyl)benzaldehyde
SMILES
CCCCCCCC1=C(C=C(C(=C1C=O)O)CC=C(C)C)O
InChI
InChI=1S/C19H28O3/c1-4-5-6-7-8-9-16-17(13-20)19(22)15(12-18(16)21)11-10-14(2)3/h10,12-13,21-22H,4-9,11H2,1-3H3
InChIKey
RGRXZGKXEJHPQQ-UHFFFAOYSA-N
Synonyms
Flavoglaucin; 523-73-9; 2-heptyl-3,6-dihydroxy-5-(3-methylbut-2-enyl)benzaldehyde; CHEBI:68188; CCRIS 6491; 6-Heptyl-3-(3-methyl-2-butenyl)gentisaldehyde; CHEMBL1813664; DTXSID60200327; 2-Heptyl-3,6-dihydroxy-5-(3-methyl-2-butenyl)benzaldehyde; ZINC72108660; BS-1106; Q27136682; Benzaldehyde, 2-heptyl-3,6-dihydroxy-5-(3-methyl-2-butenyl)-; NCGC00381406-01!2-heptyl-3,6-dihydroxy-5-(3-methylbut-2-enyl)benzaldehyde
CAS 523-73-9
PubChem CID 119037
ChEMBL ID CHEMBL1813664
*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: 304.4 ALogp: 6.7
HBD: 2 HBA: 3
Rotatable Bonds: 9 Lipinski's rule of five: Rejected
Polar Surface Area: 57.5 Aromatic Rings: 1
Heavy Atoms: 22 QED Weighted: 0.282

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.693 MDCK Permeability: 0.00002730
Pgp-inhibitor: 0.002 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.004 20% Bioavailability (F20%): 0.043
30% Bioavailability (F30%): 0.946

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.567 Plasma Protein Binding (PPB): 98.95%
Volume Distribution (VD): 5.519 Fu: 1.60%

ADMET: Metabolism

CYP1A2-inhibitor: 0.931 CYP1A2-substrate: 0.301
CYP2C19-inhibitor: 0.687 CYP2C19-substrate: 0.191
CYP2C9-inhibitor: 0.818 CYP2C9-substrate: 0.965
CYP2D6-inhibitor: 0.565 CYP2D6-substrate: 0.705
CYP3A4-inhibitor: 0.346 CYP3A4-substrate: 0.076

ADMET: Excretion

Clearance (CL): 5.681 Half-life (T1/2): 0.362

ADMET: Toxicity

hERG Blockers: 0.011 Human Hepatotoxicity (H-HT): 0.012
Drug-inuced Liver Injury (DILI): 0.027 AMES Toxicity: 0.528
Rat Oral Acute Toxicity: 0.041 Maximum Recommended Daily Dose: 0.245
Skin Sensitization: 0.934 Carcinogencity: 0.216
Eye Corrosion: 0.442 Eye Irritation: 0.939
Respiratory Toxicity: 0.6
*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
ENC002291 0.714 D0O1UZ 0.309
ENC002292 0.644 D07UHS 0.258
ENC002728 0.519 D04VKS 0.254
ENC004248 0.515 D0P1FO 0.253
ENC002935 0.474 D0L7AS 0.252
ENC004247 0.452 D00FSV 0.248
ENC004665 0.427 D0MM8N 0.248
ENC000955 0.427 D09ANG 0.241
ENC005183 0.425 D0I4DQ 0.240
ENC003326 0.422 D0O1PH 0.235
*Note: the compound similarity was calculated by RDKIT.