NPs Basic Information

Name
Asperpanoid A
Molecular Formula C10H14O3
IUPAC Name*
3-(hydroxymethyl)-4-propylbenzene-1,2-diol
SMILES
CCCC1=C(C(=C(C=C1)O)O)CO
InChI
InChI=1S/C10H14O3/c1-2-3-7-4-5-9(12)10(13)8(7)6-11/h4-5,11-13H,2-3,6H2,1H3
InChIKey
RNGONXOJOKTQDT-UHFFFAOYSA-N
Synonyms
Asperpanoid A
CAS NA
PubChem CID 146683035
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Benzene and substituted d
        • Subclass: Phenylpropanes
          • Direct Parent: Phenylpropanes

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: 182.22 ALogp: 2.2
HBD: 3 HBA: 3
Rotatable Bonds: 3 Lipinski's rule of five: Accepted
Polar Surface Area: 60.7 Aromatic Rings: 1
Heavy Atoms: 13 QED Weighted: 0.627

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.511 MDCK Permeability: 0.00001620
Pgp-inhibitor: 0.001 Pgp-substrate: 0.007
Human Intestinal Absorption (HIA): 0.142 20% Bioavailability (F20%): 0.954
30% Bioavailability (F30%): 0.984

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.044 Plasma Protein Binding (PPB): 57.07%
Volume Distribution (VD): 0.736 Fu: 28.22%

ADMET: Metabolism

CYP1A2-inhibitor: 0.647 CYP1A2-substrate: 0.788
CYP2C19-inhibitor: 0.052 CYP2C19-substrate: 0.138
CYP2C9-inhibitor: 0.028 CYP2C9-substrate: 0.57
CYP2D6-inhibitor: 0.44 CYP2D6-substrate: 0.746
CYP3A4-inhibitor: 0.014 CYP3A4-substrate: 0.152

ADMET: Excretion

Clearance (CL): 13.946 Half-life (T1/2): 0.954

ADMET: Toxicity

hERG Blockers: 0.016 Human Hepatotoxicity (H-HT): 0.021
Drug-inuced Liver Injury (DILI): 0.035 AMES Toxicity: 0.75
Rat Oral Acute Toxicity: 0.336 Maximum Recommended Daily Dose: 0.011
Skin Sensitization: 0.927 Carcinogencity: 0.232
Eye Corrosion: 0.009 Eye Irritation: 0.936
Respiratory Toxicity: 0.07
*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
ENC003028 0.619 D07MUN 0.388
ENC006084 0.424 D0T7OW 0.327
ENC004302 0.418 D0K5CB 0.311
ENC000985 0.409 D02ZJI 0.311
ENC003326 0.368 D04PHC 0.296
ENC003328 0.366 D0YF3X 0.295
ENC002875 0.362 D0SS4P 0.290
ENC004507 0.361 D07MOX 0.288
ENC005504 0.357 D0BA6T 0.276
ENC004381 0.356 D0I8FI 0.271
*Note: the compound similarity was calculated by RDKIT.