NPs Basic Information

Name
(S)-2-hydroxy-2-{4-[(3-methyl-2-butenyl)oxy]phenyl}
Molecular Formula C13H16O4
IUPAC Name*
2-hydroxy-2-[4-(3-methylbut-2-enoxy)phenyl]aceticacid
SMILES
CC(C)=CCOc1ccc(C(O)C(=O)O)cc1
InChI
InChI=1S/C13H16O4/c1-9(2)7-8-17-11-5-3-10(4-6-11)12(14)13(15)16/h3-7,12,14H,8H2,1-2H3,(H,15,16)/t12-/m0/s1
InChIKey
CNUXMJNGNBVSIC-LBPRGKRZSA-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: 236.27 ALogp: 2.1
HBD: 2 HBA: 3
Rotatable Bonds: 5 Lipinski's rule of five: Accepted
Polar Surface Area: 66.8 Aromatic Rings: 1
Heavy Atoms: 17 QED Weighted: 0.771

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.57 MDCK Permeability: 0.00005560
Pgp-inhibitor: 0.001 Pgp-substrate: 0.048
Human Intestinal Absorption (HIA): 0.019 20% Bioavailability (F20%): 0.018
30% Bioavailability (F30%): 0.659

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.804 Plasma Protein Binding (PPB): 88.80%
Volume Distribution (VD): 1.794 Fu: 11.75%

ADMET: Metabolism

CYP1A2-inhibitor: 0.152 CYP1A2-substrate: 0.09
CYP2C19-inhibitor: 0.155 CYP2C19-substrate: 0.477
CYP2C9-inhibitor: 0.055 CYP2C9-substrate: 0.487
CYP2D6-inhibitor: 0.013 CYP2D6-substrate: 0.376
CYP3A4-inhibitor: 0.022 CYP3A4-substrate: 0.222

ADMET: Excretion

Clearance (CL): 2.659 Half-life (T1/2): 0.711

ADMET: Toxicity

hERG Blockers: 0.018 Human Hepatotoxicity (H-HT): 0.875
Drug-inuced Liver Injury (DILI): 0.616 AMES Toxicity: 0.23
Rat Oral Acute Toxicity: 0.027 Maximum Recommended Daily Dose: 0.025
Skin Sensitization: 0.457 Carcinogencity: 0.267
Eye Corrosion: 0.003 Eye Irritation: 0.722
Respiratory Toxicity: 0.436
*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
ENC005220 0.561 D0R1QE 0.365
ENC005266 0.525 D0KD1U 0.361
ENC005265 0.525 D06YPU 0.349
ENC005264 0.508 D0DJ1B 0.348
ENC005828 0.500 D0VB0U 0.343
ENC005827 0.500 D01UXC 0.342
ENC004768 0.500 D06BLQ 0.340
ENC005261 0.464 D02HXS 0.319
ENC005257 0.419 D03XTC 0.316
ENC005826 0.403 D01AJY 0.313
*Note: the compound similarity was calculated by RDKIT.