NPs Basic Information

Name
novae-zelandin A
Molecular Formula C11H14O3
IUPAC Name*
5-but-2-enyl-4-methoxy-6-methylpyran-2-one
SMILES
CC=CCc1c(OC)cc(=O)oc1C
InChI
InChI=1S/C11H14O3/c1-4-5-6-9-8(2)14-11(12)7-10(9)13-3/h4-5,7H,6H2,1-3H3/b5-4+
InChIKey
VAYLEZJOSRUKOK-SNAWJCMRSA-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: Pyrans
        • Subclass: Pyranones and derivatives
          • Direct Parent: Pyranones and derivatives

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: 194.23 ALogp: 2.1
HBD: 0 HBA: 3
Rotatable Bonds: 3 Lipinski's rule of five: Accepted
Polar Surface Area: 39.4 Aromatic Rings: 1
Heavy Atoms: 14 QED Weighted: 0.694

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.57 MDCK Permeability: 0.00002350
Pgp-inhibitor: 0 Pgp-substrate: 0.015
Human Intestinal Absorption (HIA): 0.006 20% Bioavailability (F20%): 0.003
30% Bioavailability (F30%): 0.979

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.206 Plasma Protein Binding (PPB): 67.45%
Volume Distribution (VD): 1.069 Fu: 23.98%

ADMET: Metabolism

CYP1A2-inhibitor: 0.875 CYP1A2-substrate: 0.959
CYP2C19-inhibitor: 0.669 CYP2C19-substrate: 0.653
CYP2C9-inhibitor: 0.063 CYP2C9-substrate: 0.875
CYP2D6-inhibitor: 0.033 CYP2D6-substrate: 0.858
CYP3A4-inhibitor: 0.069 CYP3A4-substrate: 0.269

ADMET: Excretion

Clearance (CL): 12.424 Half-life (T1/2): 0.779

ADMET: Toxicity

hERG Blockers: 0.032 Human Hepatotoxicity (H-HT): 0.27
Drug-inuced Liver Injury (DILI): 0.26 AMES Toxicity: 0.035
Rat Oral Acute Toxicity: 0.033 Maximum Recommended Daily Dose: 0.043
Skin Sensitization: 0.209 Carcinogencity: 0.783
Eye Corrosion: 0.415 Eye Irritation: 0.802
Respiratory Toxicity: 0.16
*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
ENC003262 0.583 D0E9CD 0.236
ENC001776 0.560 D0FA2O 0.232
ENC003263 0.560 D0G4KG 0.230
ENC005955 0.560 D03LGG 0.222
ENC005954 0.472 D0U5CE 0.222
ENC001413 0.442 D08SKH 0.217
ENC005956 0.431 D05QDC 0.214
ENC006029 0.431 D0B1IP 0.213
ENC001982 0.418 D08VYV 0.211
ENC003971 0.418 D0S5CH 0.203
*Note: the compound similarity was calculated by RDKIT.