NPs Basic Information

Name
(S)-4-(2,3-dihydroxy-3-methyl-butoxy)phenylacetic acid
Molecular Formula C13H18O5
IUPAC Name*
2-[4-(2,3-dihydroxy-3-methylbutoxy)phenyl]aceticacid
SMILES
CC(C)(O)C(O)COc1ccc(CC(=O)O)cc1
InChI
InChI=1S/C13H18O5/c1-13(2,17)11(14)8-18-10-5-3-9(4-6-10)7-12(15)16/h3-6,11,14,17H,7-8H2,1-2H3,(H,15,16)/t11-/m0/s1
InChIKey
ZZVAFINHVIXFPI-NSHDSACASA-N
Synonyms
NA
CAS NA
PubChem CID NA
ChEMBL ID NA
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Phenol ethers
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Phenol ethers

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: 254.28 ALogp: 0.8
HBD: 3 HBA: 4
Rotatable Bonds: 6 Lipinski's rule of five: Accepted
Polar Surface Area: 87.0 Aromatic Rings: 1
Heavy Atoms: 18 QED Weighted: 0.711

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.184 MDCK Permeability: 0.00066541
Pgp-inhibitor: 0 Pgp-substrate: 0.031
Human Intestinal Absorption (HIA): 0.024 20% Bioavailability (F20%): 0.003
30% Bioavailability (F30%): 0.01

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.285 Plasma Protein Binding (PPB): 73.63%
Volume Distribution (VD): 0.145 Fu: 28.86%

ADMET: Metabolism

CYP1A2-inhibitor: 0.036 CYP1A2-substrate: 0.049
CYP2C19-inhibitor: 0.022 CYP2C19-substrate: 0.298
CYP2C9-inhibitor: 0.021 CYP2C9-substrate: 0.957
CYP2D6-inhibitor: 0.012 CYP2D6-substrate: 0.292
CYP3A4-inhibitor: 0.007 CYP3A4-substrate: 0.13

ADMET: Excretion

Clearance (CL): 6.812 Half-life (T1/2): 0.796

ADMET: Toxicity

hERG Blockers: 0.032 Human Hepatotoxicity (H-HT): 0.098
Drug-inuced Liver Injury (DILI): 0.875 AMES Toxicity: 0.077
Rat Oral Acute Toxicity: 0.027 Maximum Recommended Daily Dose: 0.007
Skin Sensitization: 0.089 Carcinogencity: 0.262
Eye Corrosion: 0.003 Eye Irritation: 0.034
Respiratory Toxicity: 0.006
*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
D01UXC 0.493
D02HXS 0.431
D03XTC 0.413
D02AQY 0.410
D0VB0U 0.394
D0KD1U 0.389
D0I2MK 0.384
D0B3QM 0.371
D0Y7EM 0.343
D03ROX 0.341
*Note: the compound similarity was calculated by RDKIT.