Natural Product: ENC005139

NPs Basic Information

Download MOL File
Name
WIN66306
Molecular Formula C41H52N8O9
IUPAC Name*
9-[hydroxy-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-3-(1H-indol-3-ylmethyl)-15-propan-2-yl-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone
SMILES
CC(C)=CCc1cc(C(O)C2NC(=O)CNC(=O)C(C(C)C)NC(=O)CNC(=O)C3CCCN3C(=O)C(Cc3c[nH]c4ccccc34)NC(=O)CNC2=O)ccc1O
InChI
InChI=1S/C41H52N8O9/c1-22(2)11-12-24-16-25(13-14-31(24)50)37(54)36-40(57)45-19-32(51)46-29(17-26-18-42-28-9-6-5-8-27(26)28)41(58)49-15-7-10-30(49)38(55)43-20-33(52)47-35(23(3)4)39(56)44-21-34(53)48-36/h5-6,8-9,11,13-14,16,18,23,29-30,35-37,42,50,54H,7,10,12,15,17,19-21H2,1-4H3,(H,43,55)(H,44,56)(H,45,57)(H,46,51)(H,47,52)(H,48,53)/t29-,30-,35-,36-,37?/m0/s1
InChIKey
BNPYZZVTLFIGQT-VUPYCZGQSA-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: Organic acids and derivat
      • Class: Carboxylic acids and deri
        • Subclass: Amino acids, peptides, an
          • Direct Parent: Oligopeptides

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: 800.91 ALogp: 0.1
HBD: 9 HBA: 9
Rotatable Bonds: 7 Lipinski's rule of five: Rejected
Polar Surface Area: 251.2 Aromatic Rings: 5
Heavy Atoms: 58 QED Weighted: 0.151

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -6.267 MDCK Permeability: 0.00000135
Pgp-inhibitor: 0.169 Pgp-substrate: 0.775
Human Intestinal Absorption (HIA): 0.949 20% Bioavailability (F20%): 0.984
30% Bioavailability (F30%): 0.998

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.17 Plasma Protein Binding (PPB): 74.65%
Volume Distribution (VD): 0.52 Fu: 20.98%

ADMET: Metabolism

CYP1A2-inhibitor: 0.001 CYP1A2-substrate: 0.027
CYP2C19-inhibitor: 0.11 CYP2C19-substrate: 0.045
CYP2C9-inhibitor: 0.26 CYP2C9-substrate: 0.146
CYP2D6-inhibitor: 0.006 CYP2D6-substrate: 0.088
CYP3A4-inhibitor: 0.548 CYP3A4-substrate: 0.034

ADMET: Excretion

Clearance (CL): 1.605 Half-life (T1/2): 0.791

ADMET: Toxicity

hERG Blockers: 0.071 Human Hepatotoxicity (H-HT): 0.772
Drug-inuced Liver Injury (DILI): 0.03 AMES Toxicity: 0.004
Rat Oral Acute Toxicity: 0.547 Maximum Recommended Daily Dose: 0.438
Skin Sensitization: 0.04 Carcinogencity: 0.005
Eye Corrosion: 0.003 Eye Irritation: 0.002
Respiratory Toxicity: 0.02
*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
ENC005563 0.475 D09ZIO 0.429
ENC004971 0.403 D0J7XL 0.330
ENC005343 0.390 D0M2YE 0.329
ENC002483 0.362 D0X9PF 0.318
ENC004610 0.362 D07DSQ 0.307
ENC000975 0.362 D02XIY 0.304
ENC001926 0.358 D0E2OU 0.289
ENC002484 0.346 D06WKA 0.284
ENC004432 0.343 D00GNJ 0.284
ENC004435 0.342 D09NNH 0.273
*Note: the compound similarity was calculated by RDKIT.