Natural Product: ENC002908

NPs Basic Information

Download MOL File
Name
(1S,9R,14E)-14-(1H-imidazol-5-ylmethylidene)-2,11-dimethoxy-9-(2-methylbut-3-en-2-yl)-2,13,16-triazatetracyclo[7.7.0.01,13.03,8]hexadeca-3,5,7,10-tetraene-12,15-dione
Molecular Formula C24H25N5O4
IUPAC Name*
(1S,9R,14E)-14-(1H-imidazol-5-ylmethylidene)-2,11-dimethoxy-9-(2-methylbut-3-en-2-yl)-2,13,16-triazatetracyclo[7.7.0.01,13.03,8]hexadeca-3,5,7,10-tetraene-12,15-dione
SMILES
CC(C)(C=C)[C@@]12C=C(C(=O)N\3[C@]1(NC(=O)/C3=C\C4=CN=CN4)N(C5=CC=CC=C25)OC)OC
InChI
InChI=1S/C24H25N5O4/c1-6-22(2,3)23-12-19(32-4)21(31)28-18(11-15-13-25-14-26-15)20(30)27-24(23,28)29(33-5)17-10-8-7-9-16(17)23/h6-14H,1H2,2-5H3,(H,25,26)(H,27,30)/b18-11+/t23-,24-/m0/s1
InChIKey
SOHAVULMGIITDH-ZXPSTKSJSA-N
Synonyms
Oxaline; 55623-37-5; CHEMBL4443890; Q63399742; (3E,7aR,12aS)-3-[(1H-imidazol-4-yl)methylidene]-6,12-dimethoxy-7a-(2-methylbut-3-en-2-yl)-7a,12-dihydro-1H,5H-imidazo[1
CAS NA
PubChem CID 70698220
ChEMBL ID CHEMBL4443890
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Indoles and derivatives
        • Subclass: Pyridoindoles
          • Direct Parent: Pyridoindolones

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: 447.5 ALogp: 3.4
HBD: 2 HBA: 6
Rotatable Bonds: 5 Lipinski's rule of five: Accepted
Polar Surface Area: 99.8 Aromatic Rings: 5
Heavy Atoms: 33 QED Weighted: 0.539

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.992 MDCK Permeability: 0.00002750
Pgp-inhibitor: 1 Pgp-substrate: 0.011
Human Intestinal Absorption (HIA): 0.689 20% Bioavailability (F20%): 0.98
30% Bioavailability (F30%): 0.987

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.86 Plasma Protein Binding (PPB): 73.32%
Volume Distribution (VD): 0.881 Fu: 18.49%

ADMET: Metabolism

CYP1A2-inhibitor: 0.079 CYP1A2-substrate: 0.768
CYP2C19-inhibitor: 0.915 CYP2C19-substrate: 0.815
CYP2C9-inhibitor: 0.913 CYP2C9-substrate: 0.486
CYP2D6-inhibitor: 0.802 CYP2D6-substrate: 0.057
CYP3A4-inhibitor: 0.976 CYP3A4-substrate: 0.956

ADMET: Excretion

Clearance (CL): 7.338 Half-life (T1/2): 0.426

ADMET: Toxicity

hERG Blockers: 0 Human Hepatotoxicity (H-HT): 0.77
Drug-inuced Liver Injury (DILI): 0.985 AMES Toxicity: 0.817
Rat Oral Acute Toxicity: 0.796 Maximum Recommended Daily Dose: 0.711
Skin Sensitization: 0.928 Carcinogencity: 0.686
Eye Corrosion: 0.005 Eye Irritation: 0.059
Respiratory Toxicity: 0.853
*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
ENC004492 0.676 D01PZD 0.233
ENC004495 0.517 D0W7WC 0.232
ENC004496 0.517 D0E3WQ 0.230
ENC004494 0.507 D06GKN 0.230
ENC004493 0.500 D0OB1J 0.227
ENC004497 0.391 D09WKB 0.227
ENC006112 0.346 D01WLC 0.227
ENC002459 0.336 D09NIA 0.226
ENC003246 0.328 D0E6OC 0.223
ENC003221 0.328 D09LZT 0.217
*Note: the compound similarity was calculated by RDKIT.