NPs Basic Information

Name
4-hydroxy-3-(3-methylbut-3-en-l-ynyl)benzyl alcohol
Molecular Formula C12H12O2
IUPAC Name*
4-(hydroxymethyl)-2-(3-methylbut-3-en-1-ynyl)phenol
SMILES
C=C(C)C#Cc1cc(CO)ccc1O
InChI
InChI=1S/C12H12O2/c1-9(2)3-5-11-7-10(8-13)4-6-12(11)14/h4,6-7,13-14H,1,8H2,2H3
InChIKey
NEJCAIANHLARHR-UHFFFAOYSA-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: Benzene and substituted d
        • Subclass: Benzyl alcohols
          • Direct Parent: Benzyl alcohols

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: 188.23 ALogp: 1.8
HBD: 2 HBA: 2
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 40.5 Aromatic Rings: 1
Heavy Atoms: 14 QED Weighted: 0.664

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.31 MDCK Permeability: 0.00001850
Pgp-inhibitor: 0 Pgp-substrate: 0
Human Intestinal Absorption (HIA): 0.005 20% Bioavailability (F20%): 0.008
30% Bioavailability (F30%): 0.008

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.704 Plasma Protein Binding (PPB): 73.37%
Volume Distribution (VD): 0.647 Fu: 9.96%

ADMET: Metabolism

CYP1A2-inhibitor: 0.814 CYP1A2-substrate: 0.714
CYP2C19-inhibitor: 0.619 CYP2C19-substrate: 0.47
CYP2C9-inhibitor: 0.655 CYP2C9-substrate: 0.828
CYP2D6-inhibitor: 0.467 CYP2D6-substrate: 0.808
CYP3A4-inhibitor: 0.322 CYP3A4-substrate: 0.34

ADMET: Excretion

Clearance (CL): 12.522 Half-life (T1/2): 0.764

ADMET: Toxicity

hERG Blockers: 0.005 Human Hepatotoxicity (H-HT): 0.015
Drug-inuced Liver Injury (DILI): 0.622 AMES Toxicity: 0.62
Rat Oral Acute Toxicity: 0.835 Maximum Recommended Daily Dose: 0.568
Skin Sensitization: 0.944 Carcinogencity: 0.715
Eye Corrosion: 0.725 Eye Irritation: 0.99
Respiratory Toxicity: 0.955
*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
ENC000986 0.698 D0T7OW 0.333
ENC004656 0.681 D0BA6T 0.328
ENC005851 0.625 D0U0OT 0.322
ENC004651 0.519 D08HVR 0.316
ENC003699 0.424 D0P7JZ 0.311
ENC005712 0.421 D0Y6KO 0.292
ENC004653 0.414 D0C4YC 0.288
ENC004654 0.410 D04PHC 0.281
ENC002943 0.400 D02ZJI 0.277
ENC002786 0.377 D0K5CB 0.277
*Note: the compound similarity was calculated by RDKIT.