NPs Basic Information

Name
2-(2,4-Dihydroxy-6-methylbenzoyl)-glycerol
Molecular Formula C11H14O6
IUPAC Name*
1,3-dihydroxypropan-2-yl 2,4-dihydroxy-6-methylbenzoate
SMILES
CC1=CC(=CC(=C1C(=O)OC(CO)CO)O)O
InChI
InChI=1S/C11H14O6/c1-6-2-7(14)3-9(15)10(6)11(16)17-8(4-12)5-13/h2-3,8,12-15H,4-5H2,1H3
InChIKey
DAMFGEJLZPWDOH-UHFFFAOYSA-N
Synonyms
2-(2,4-dihydroxy-6-methylbenzoyl)-glycerol
CAS NA
PubChem CID 123740797
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Benzene and substituted d
        • Subclass: Benzoic acids and derivat
          • Direct Parent: p-Hydroxybenzoic acid alk

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: 242.22 ALogp: 0.7
HBD: 4 HBA: 6
Rotatable Bonds: 5 Lipinski's rule of five: Accepted
Polar Surface Area: 107.0 Aromatic Rings: 1
Heavy Atoms: 17 QED Weighted: 0.567

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.018 MDCK Permeability: 0.00416178
Pgp-inhibitor: 0 Pgp-substrate: 0.005
Human Intestinal Absorption (HIA): 0.953 20% Bioavailability (F20%): 0.981
30% Bioavailability (F30%): 0.993

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.138 Plasma Protein Binding (PPB): 31.77%
Volume Distribution (VD): 0.663 Fu: 64.26%

ADMET: Metabolism

CYP1A2-inhibitor: 0.574 CYP1A2-substrate: 0.069
CYP2C19-inhibitor: 0.022 CYP2C19-substrate: 0.062
CYP2C9-inhibitor: 0.011 CYP2C9-substrate: 0.302
CYP2D6-inhibitor: 0.061 CYP2D6-substrate: 0.176
CYP3A4-inhibitor: 0.283 CYP3A4-substrate: 0.153

ADMET: Excretion

Clearance (CL): 11.889 Half-life (T1/2): 0.954

ADMET: Toxicity

hERG Blockers: 0.026 Human Hepatotoxicity (H-HT): 0.06
Drug-inuced Liver Injury (DILI): 0.598 AMES Toxicity: 0.075
Rat Oral Acute Toxicity: 0.005 Maximum Recommended Daily Dose: 0.01
Skin Sensitization: 0.252 Carcinogencity: 0.02
Eye Corrosion: 0.004 Eye Irritation: 0.642
Respiratory Toxicity: 0.15
*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
ENC002928 0.667 D0U0OT 0.269
ENC005228 0.667 D08HVR 0.262
ENC000729 0.580 D07EXH 0.255
ENC000674 0.551 D0BA6T 0.254
ENC005900 0.547 D0I3RO 0.254
ENC002155 0.532 D02UFG 0.250
ENC005901 0.522 D05ARP 0.250
ENC002653 0.516 D0Y6KO 0.247
ENC004206 0.508 D0M8RC 0.243
ENC004205 0.500 D0P7JZ 0.243
*Note: the compound similarity was calculated by RDKIT.