NPs Basic Information

Name
Daldiniol F
Molecular Formula C12H14O3
IUPAC Name*
2-[5-(hydroxymethyl)-1-benzofuran-2-yl]propan-1-ol
SMILES
CC(CO)c1cc2cc(CO)ccc2o1
InChI
InChI=1S/C12H14O3/c1-8(6-13)12-5-10-4-9(7-14)2-3-11(10)15-12/h2-5,8,13-14H,6-7H2,1H3/t8-/m0/s1
InChIKey
IXPHQBQXIQBEIU-QMMMGPOBSA-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: Organoheterocyclic compou
      • Class: Benzofurans
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Benzofurans

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: 206.24 ALogp: 2.0
HBD: 2 HBA: 3
Rotatable Bonds: 3 Lipinski's rule of five: Accepted
Polar Surface Area: 53.6 Aromatic Rings: 2
Heavy Atoms: 15 QED Weighted: 0.811

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.772 MDCK Permeability: 0.00001490
Pgp-inhibitor: 0.025 Pgp-substrate: 0.242
Human Intestinal Absorption (HIA): 0.009 20% Bioavailability (F20%): 0.024
30% Bioavailability (F30%): 0.585

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.437 Plasma Protein Binding (PPB): 84.45%
Volume Distribution (VD): 1.321 Fu: 40.10%

ADMET: Metabolism

CYP1A2-inhibitor: 0.92 CYP1A2-substrate: 0.797
CYP2C19-inhibitor: 0.091 CYP2C19-substrate: 0.378
CYP2C9-inhibitor: 0.031 CYP2C9-substrate: 0.39
CYP2D6-inhibitor: 0.107 CYP2D6-substrate: 0.83
CYP3A4-inhibitor: 0.05 CYP3A4-substrate: 0.564

ADMET: Excretion

Clearance (CL): 10.061 Half-life (T1/2): 0.779

ADMET: Toxicity

hERG Blockers: 0.012 Human Hepatotoxicity (H-HT): 0.287
Drug-inuced Liver Injury (DILI): 0.65 AMES Toxicity: 0.091
Rat Oral Acute Toxicity: 0.232 Maximum Recommended Daily Dose: 0.409
Skin Sensitization: 0.238 Carcinogencity: 0.639
Eye Corrosion: 0.003 Eye Irritation: 0.407
Respiratory Toxicity: 0.018
*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
ENC004653 0.387 D05CKR 0.268
ENC004657 0.369 D0T7OW 0.263
ENC000714 0.351 D0U3YB 0.259
ENC000003 0.340 D0W1RY 0.259
ENC002943 0.333 D04XEG 0.256
ENC002786 0.333 D05OIS 0.250
ENC002474 0.324 D0O2YE 0.250
ENC005030 0.321 D02FCQ 0.247
ENC004655 0.311 D06REO 0.247
ENC001561 0.300 D0G5UB 0.244
*Note: the compound similarity was calculated by RDKIT.