Natural Product: ENC005287

NPs Basic Information

Download MOL File
Name
beilunmycin
Molecular Formula C28H37N3O6
IUPAC Name*
23-hydroxy-11,19-dimethyl-10-propan-2-yl-9,26-dioxa-3,15,28-triazatricyclo[23.2.1.03,7]octacosa-1(27),6,12,17,19,25(28)-hexaene-2,8,14-trione
SMILES
CC1=CCCC(O)Cc2nc(co2)C(=O)N2CCC=C2C(=O)OC(C(C)C)C(C)C=CC(=O)NCC=C1
InChI
InChI=1S/C28H37N3O6/c1-18(2)26-20(4)12-13-24(33)29-14-6-9-19(3)8-5-10-21(32)16-25-30-22(17-36-25)27(34)31-15-7-11-23(31)28(35)37-26/h6,8-9,11-13,17-18,20-21,26,32H,5,7,10,14-16H2,1-4H3,(H,29,33)/b9-6+,13-12+,19-8+/t20-,21+,26-/m1/s1
InChIKey
ZQKMQEUDLIKXLZ-BGQOHLCHSA-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: Phenylpropanoids and poly
      • Class: Macrolide lactams
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Macrolide lactams

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: 511.62 ALogp: 3.5
HBD: 2 HBA: 7
Rotatable Bonds: 1 Lipinski's rule of five: Rejected
Polar Surface Area: 122.0 Aromatic Rings: 3
Heavy Atoms: 37 QED Weighted: 0.542

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.969 MDCK Permeability: 0.00001590
Pgp-inhibitor: 0.002 Pgp-substrate: 0.293
Human Intestinal Absorption (HIA): 0.556 20% Bioavailability (F20%): 0.049
30% Bioavailability (F30%): 0.283

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.781 Plasma Protein Binding (PPB): 79.66%
Volume Distribution (VD): 1.806 Fu: 13.92%

ADMET: Metabolism

CYP1A2-inhibitor: 0.023 CYP1A2-substrate: 0.066
CYP2C19-inhibitor: 0.107 CYP2C19-substrate: 0.064
CYP2C9-inhibitor: 0.316 CYP2C9-substrate: 0.151
CYP2D6-inhibitor: 0.005 CYP2D6-substrate: 0.505
CYP3A4-inhibitor: 0.623 CYP3A4-substrate: 0.322

ADMET: Excretion

Clearance (CL): 8.398 Half-life (T1/2): 0.889

ADMET: Toxicity

hERG Blockers: 0.02 Human Hepatotoxicity (H-HT): 0.33
Drug-inuced Liver Injury (DILI): 0.165 AMES Toxicity: 0.01
Rat Oral Acute Toxicity: 0.137 Maximum Recommended Daily Dose: 0.947
Skin Sensitization: 0.208 Carcinogencity: 0.899
Eye Corrosion: 0.003 Eye Irritation: 0.005
Respiratory Toxicity: 0.782
*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
ENC005288 0.825 D05AFC 0.500
ENC003558 0.778 D05MNW 0.329
ENC002429 0.612 D07XGH 0.329
ENC005087 0.276 D00TLP 0.222
ENC003855 0.251 D0L7LC 0.218
ENC001809 0.244 D09NNH 0.216
ENC003463 0.244 D06YFA 0.207
ENC002121 0.241 D02IQY 0.207
ENC004297 0.240 D06WTZ 0.204
ENC001855 0.240 D03LJR 0.202
*Note: the compound similarity was calculated by RDKIT.