Natural Product: ENC001915

NPs Basic Information

Download MOL File
Name
Herquline B
Molecular Formula C19H26N2O2
IUPAC Name*
15-methyl-15,17-diazatetracyclo[12.2.2.13,7.18,12]icosa-3(20),12(19)-diene-6,9-dione
SMILES
CN1CC2CC3=CC(C4C=C(CCC4=O)CC1CN2)C(=O)CC3
InChI
InChI=1S/C19H26N2O2/c1-21-11-14-6-12-2-4-18(22)16(8-12)17-9-13(3-5-19(17)23)7-15(21)10-20-14/h8-9,14-17,20H,2-7,10-11H2,1H3
InChIKey
IKEHAWAEPHQJSM-UHFFFAOYSA-N
Synonyms
Herquline B; CHEBI:66012; Q27134516; 15-methyl-15,17-diazatetracyclo[12.2.2.1(3,7).1(8,12)]icosa-3(20),12(19)-diene-6,9-dione; 15-methyl-15,17-diazatetracyclo[12.2.2.13,7.18,12]icosa-3(20),12(19)-diene-6,9-dione
CAS NA
PubChem CID 9796904
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organic oxygen compounds
      • Class: Organooxygen compounds
        • Subclass: Carbonyl compounds
          • Direct Parent: Cyclohexenones

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: 314.4 ALogp: 0.3
HBD: 1 HBA: 4
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 49.4 Aromatic Rings: 5
Heavy Atoms: 23 QED Weighted: 0.698

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.706 MDCK Permeability: 0.00000205
Pgp-inhibitor: 0.001 Pgp-substrate: 0.012
Human Intestinal Absorption (HIA): 0.016 20% Bioavailability (F20%): 0.264
30% Bioavailability (F30%): 0.102

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.963 Plasma Protein Binding (PPB): 35.12%
Volume Distribution (VD): 3.704 Fu: 65.72%

ADMET: Metabolism

CYP1A2-inhibitor: 0.013 CYP1A2-substrate: 0.271
CYP2C19-inhibitor: 0.045 CYP2C19-substrate: 0.925
CYP2C9-inhibitor: 0.009 CYP2C9-substrate: 0.289
CYP2D6-inhibitor: 0.357 CYP2D6-substrate: 0.92
CYP3A4-inhibitor: 0.168 CYP3A4-substrate: 0.766

ADMET: Excretion

Clearance (CL): 20.573 Half-life (T1/2): 0.807

ADMET: Toxicity

hERG Blockers: 0.47 Human Hepatotoxicity (H-HT): 0.468
Drug-inuced Liver Injury (DILI): 0.046 AMES Toxicity: 0.13
Rat Oral Acute Toxicity: 0.206 Maximum Recommended Daily Dose: 0.947
Skin Sensitization: 0.4 Carcinogencity: 0.187
Eye Corrosion: 0.003 Eye Irritation: 0.007
Respiratory Toxicity: 0.77
*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
ENC004462 0.231 D04JHN 0.223
ENC002636 0.231 D0X5KF 0.217
ENC005810 0.225 D0G8BV 0.215
ENC005256 0.208 D0F2AK 0.209
ENC003871 0.204 D02NSF 0.208
ENC005002 0.204 D04ATM 0.205
ENC003872 0.204 D0ZV0Z 0.205
ENC003673 0.202 D03SKD 0.202
ENC003715 0.198 D04CBI 0.202
ENC005001 0.198 D04FVU 0.202
*Note: the compound similarity was calculated by RDKIT.