NPs Basic Information

Name
Daldiniol C
Molecular Formula C13H16O3
IUPAC Name*
4-[5-(hydroxymethyl)-2-methoxyphenyl]-2-methylbut-3-yn-1-ol
SMILES
COc1ccc(CO)cc1C#CC(C)CO
InChI
InChI=1S/C13H16O3/c1-10(8-14)3-5-12-7-11(9-15)4-6-13(12)16-2/h4,6-7,10,14-15H,8-9H2,1-2H3/t10-/m0/s1
InChIKey
ZRHJKVVIKGFPAV-JTQLQIEISA-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: 220.27 ALogp: 1.2
HBD: 2 HBA: 3
Rotatable Bonds: 3 Lipinski's rule of five: Accepted
Polar Surface Area: 49.7 Aromatic Rings: 1
Heavy Atoms: 16 QED Weighted: 0.761

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.229 MDCK Permeability: 0.00001970
Pgp-inhibitor: 0 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.009 20% Bioavailability (F20%): 0.003
30% Bioavailability (F30%): 0.014

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.982 Plasma Protein Binding (PPB): 83.77%
Volume Distribution (VD): 0.985 Fu: 7.10%

ADMET: Metabolism

CYP1A2-inhibitor: 0.519 CYP1A2-substrate: 0.826
CYP2C19-inhibitor: 0.683 CYP2C19-substrate: 0.787
CYP2C9-inhibitor: 0.409 CYP2C9-substrate: 0.793
CYP2D6-inhibitor: 0.044 CYP2D6-substrate: 0.874
CYP3A4-inhibitor: 0.289 CYP3A4-substrate: 0.482

ADMET: Excretion

Clearance (CL): 10.246 Half-life (T1/2): 0.804

ADMET: Toxicity

hERG Blockers: 0.007 Human Hepatotoxicity (H-HT): 0.266
Drug-inuced Liver Injury (DILI): 0.919 AMES Toxicity: 0.538
Rat Oral Acute Toxicity: 0.138 Maximum Recommended Daily Dose: 0.134
Skin Sensitization: 0.59 Carcinogencity: 0.806
Eye Corrosion: 0.004 Eye Irritation: 0.807
Respiratory Toxicity: 0.502
*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
ENC004656 0.604 D09GYT 0.313
ENC004651 0.604 D0E9CD 0.298
ENC004657 0.542 D02XJY 0.292
ENC005712 0.450 D0Q9ON 0.282
ENC004654 0.415 D03LGG 0.280
ENC004655 0.414 D0U5CE 0.280
ENC000507 0.400 D0U0OT 0.273
ENC004658 0.387 D0T7OW 0.254
ENC004652 0.371 D0K5CB 0.254
ENC002786 0.343 D02ZJI 0.254
*Note: the compound similarity was calculated by RDKIT.