Natural Product: ENC001019

NPs Basic Information

Download MOL File
Name
5-Hydroxymethylfurfural
Molecular Formula C6H6O3
IUPAC Name*
5-(hydroxymethyl)furan-2-carbaldehyde
SMILES
C1=C(OC(=C1)C=O)CO
InChI
InChI=1S/C6H6O3/c7-3-5-1-2-6(4-8)9-5/h1-3,8H,4H2
InChIKey
NOEGNKMFWQHSLB-UHFFFAOYSA-N
Synonyms
5-HYDROXYMETHYLFURFURAL; 67-47-0; 5-Hydroxymethyl-2-furaldehyde; 5-(hydroxymethyl)furan-2-carbaldehyde; 5-(Hydroxymethyl)furfural; 5-(Hydroxymethyl)-2-furaldehyde; Hydroxymethylfurfural; 5-(Hydroxymethyl)-2-furfural; 5-Oxymethylfurfurole; 5-Hydroxymethylfuraldehyde; Hydroxymethylfurfurole; 5-(Hydroxymethyl)-2-furancarbonal; 2-Hydroxymethyl-5-furfural; 5-Hydroxymethylfuran-2-aldehyde; Hydroxymethylfurfuraldehyde; 5-Hydroxymethyl-2-formylfuran; Hydroxymethylfurfuralaldehyde; 5-Hydroxymethyl-2-furfural; 2-Furancarboxaldehyde, 5-(hydroxymethyl)-; 5-(Hydroxymethyl)-2-furfuraldehyde; 5-Hydroxymethylfurfuraldehyde; 5-(Hydroxymethyl)-2-furancarboxaldehyde; 5-(Hyddroxymethyl)furfurole; HMF; NSC-40738; 5-Hydroxymethyl-2-furancarboxaldehyde; 5-HYDROXYMETHYL-FURFURAL; Aes-103; 5-HMF; 2-Furaldehyde, 5-(hydroxymethyl)-; 5-Hydroxymethyl-2-furfuraldehyde; CHEBI:412516; 5-(Hydroxymethyl)furan-2-aldehyde; 5-Hydroxymethyl-2-furancarbaldehyde; MFCD00003234; NSC 40738; 5-(Hydroxymethyl)furfurole; 2-formyl-5-hydroxymethylfuran; 70ETD81LF0; 5-(Hydroxymethyl)-2-formylfuran; 5-Hydroxymethyl-furan-2-carbaldehyde; 5-hydroxymethyl furfural; DSSTox_CID_10428; DSSTox_RID_78848; DSSTox_GSID_30428; CAS-67-47-0; CCRIS 3160; EINECS 200-654-9; Aes 103; BRN 0110889; UNII-70ETD81LF0; HSDB 7982; 5-methylolfurfural; 5-(Hydroxymethyl)furan-2-carboxaldehyde; 5-hydromethyl-furfural; 5-Hydrxoymethylfurfural; 5-formylfurfuryl alcohol; 5HMF; 5-hydroxy methyl furfural; Epitope ID:136033; 5-Hydroxymethyl furaldehyde; CBiol_000485; SCHEMBL19176; 5-18-01-00130 (Beilstein Handbook Reference); MLS002454379; CHEMBL185885; QSPL 022; DTXSID3030428; GTPL10939; HYDROXYMETHYLFURFURAL, 5-; ZINC900788; 5-hydroxymethylfuran-2-carbaldehyde; BCP31207; CS-D1116; HY-Y0051; NSC40738; Tox21_201892; Tox21_303551; BBL100102; BDBM50487911; GEO-01528; ICCB3_000133; s3772; STL451297; 5-Hydroxymethyl-2-furaldehyde, 99%; 5-(hydroxymethyl)-2-furfural (HMF); AKOS005166879; AC-1262; CCG-266098; DB12298; GS-3074; 5-(hydroxymethyl)-furan-2-carbaldehyde; NCGC00091513-01; NCGC00091513-02; NCGC00257266-01; NCGC00259441-01; 5-(hydroxymethyl)-2-furan-carboxaldehyde; 5-(Hydroxymethyl)furfural, >=99%, FG; SMR000393981; SY010869; 5-(hydroxy methyl) 2-furan-carboxaldehyde; DB-007058; A9037; AM20100616; FT-0600483; H0269; 5-(HYDROXYMETHYL)-2-FURALDEHYDE [MI]; EN300-82764; 5-(Hydroxymethyl)furfural, analytical standard; 67H470; Q414606; Q-200545; 5-hydroxymethylfurfural; 5-(hydroxymethyl)-2-furaldehyde; F2191-0155; Z1238542812; 5-(hydroxymethyl)furan-2-carbaldehyde;5-(Hydroxymethyl)furfural
CAS 67-47-0
PubChem CID 237332
ChEMBL ID CHEMBL185885
*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: Aryl-aldehydes

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: 126.11 ALogp: -0.6
HBD: 1 HBA: 3
Rotatable Bonds: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 50.4 Aromatic Rings: 1
Heavy Atoms: 9 QED Weighted: 0.601

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.677 MDCK Permeability: 0.00003530
Pgp-inhibitor: 0.001 Pgp-substrate: 0.214
Human Intestinal Absorption (HIA): 0.013 20% Bioavailability (F20%): 0.444
30% Bioavailability (F30%): 0.738

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.787 Plasma Protein Binding (PPB): 50.36%
Volume Distribution (VD): 0.876 Fu: 75.18%

ADMET: Metabolism

CYP1A2-inhibitor: 0.473 CYP1A2-substrate: 0.117
CYP2C19-inhibitor: 0.052 CYP2C19-substrate: 0.101
CYP2C9-inhibitor: 0.011 CYP2C9-substrate: 0.487
CYP2D6-inhibitor: 0.002 CYP2D6-substrate: 0.684
CYP3A4-inhibitor: 0.005 CYP3A4-substrate: 0.231

ADMET: Excretion

Clearance (CL): 7.185 Half-life (T1/2): 0.876

ADMET: Toxicity

hERG Blockers: 0.03 Human Hepatotoxicity (H-HT): 0.141
Drug-inuced Liver Injury (DILI): 0.177 AMES Toxicity: 0.866
Rat Oral Acute Toxicity: 0.063 Maximum Recommended Daily Dose: 0.011
Skin Sensitization: 0.274 Carcinogencity: 0.922
Eye Corrosion: 0.198 Eye Irritation: 0.986
Respiratory Toxicity: 0.319
*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
ENC004043 0.525 D0E9CD 0.250
ENC000412 0.516 D0IE1E 0.235
ENC000748 0.486 D05OIS 0.231
ENC004044 0.419 D03CUF 0.207
ENC002238 0.389 D0R0BX 0.200
ENC000189 0.324 D08ZEB 0.191
ENC000190 0.324 D0B8WN 0.186
ENC002334 0.300 D0FC1J 0.185
ENC000101 0.300 D07HBX 0.182
ENC000166 0.282 D0C6OQ 0.179
*Note: the compound similarity was calculated by RDKIT.