NPs Basic Information

Name
(-)-Oxypenicinoline D
Molecular Formula C15H14N2O3
IUPAC Name*
11-hydroxy-9-methyl-9,15-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),3,5,7-tetraene-2,16-dione
SMILES
Cn1c2c(c(=O)c3ccccc31)C(=O)N1CCCC21O
InChI
InChI=1S/C15H14N2O3/c1-16-10-6-3-2-5-9(10)12(18)11-13(16)15(20)7-4-8-17(15)14(11)19/h2-3,5-6,20H,4,7-8H2,1H3/t15-/m0/s1
InChIKey
KOEPMPBNXPSSRR-HNNXBMFYSA-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: Quinolines and derivative
        • Subclass: Quinolones and derivative
          • Direct Parent: Hydroquinolones

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: 270.29 ALogp: 0.9
HBD: 1 HBA: 4
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 62.5 Aromatic Rings: 4
Heavy Atoms: 20 QED Weighted: 0.786

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.763 MDCK Permeability: 0.00001890
Pgp-inhibitor: 0.007 Pgp-substrate: 0.009
Human Intestinal Absorption (HIA): 0.02 20% Bioavailability (F20%): 0.009
30% Bioavailability (F30%): 0.004

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.839 Plasma Protein Binding (PPB): 58.88%
Volume Distribution (VD): 1.441 Fu: 39.56%

ADMET: Metabolism

CYP1A2-inhibitor: 0.849 CYP1A2-substrate: 0.798
CYP2C19-inhibitor: 0.411 CYP2C19-substrate: 0.876
CYP2C9-inhibitor: 0.394 CYP2C9-substrate: 0.668
CYP2D6-inhibitor: 0.071 CYP2D6-substrate: 0.275
CYP3A4-inhibitor: 0.135 CYP3A4-substrate: 0.771

ADMET: Excretion

Clearance (CL): 1.777 Half-life (T1/2): 0.257

ADMET: Toxicity

hERG Blockers: 0.009 Human Hepatotoxicity (H-HT): 0.209
Drug-inuced Liver Injury (DILI): 0.456 AMES Toxicity: 0.106
Rat Oral Acute Toxicity: 0.765 Maximum Recommended Daily Dose: 0.318
Skin Sensitization: 0.159 Carcinogencity: 0.962
Eye Corrosion: 0.003 Eye Irritation: 0.06
Respiratory Toxicity: 0.692
*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
ENC004686 1.000 D06GKN 0.384
ENC004688 0.742 D0K7WK 0.352
ENC004691 0.742 D08UGJ 0.327
ENC004689 0.642 D06BCB 0.310
ENC004690 0.642 D04ACW 0.299
ENC004692 0.527 D08EOD 0.293
ENC004687 0.527 D0RA9E 0.286
ENC002158 0.471 D06BYV 0.284
ENC004684 0.462 D0U7GK 0.282
ENC002714 0.440 D0Z9NZ 0.278
*Note: the compound similarity was calculated by RDKIT.