Natural Product: ENC004434

NPs Basic Information

Download MOL File
Name
Zelkovamycin E
Molecular Formula C35H43N9O9S
IUPAC Name*
(4S,7S,13R,16Z,22R)-7-acetyl-16-ethylidene-4-[(4-methoxy-1H-indol-3-yl)methyl]-7,13,18,22-tetramethyl-24-thia-3,6,9,12,15,18,21,26-octazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,17,20-heptone
SMILES
C/C=C\1/C(=O)N(CC(=O)N[C@@H](C2=NC(=CS2)C(=O)N[C@H](C(=O)N[C@@](C(=O)NCC(=O)N[C@@H](C(=O)N1)C)(C)C(=O)C)CC3=CNC4=C3C(=CC=C4)OC)C)C
InChI
InChI=1S/C35H43N9O9S/c1-8-21-33(51)44(6)15-27(47)39-18(3)32-42-24(16-54-32)30(49)41-23(12-20-13-36-22-10-9-11-25(53-7)28(20)22)31(50)43-35(5,19(4)45)34(52)37-14-26(46)38-17(2)29(48)40-21/h8-11,13,16-18,23,36H,12,14-15H2,1-7H3,(H,37,52)(H,38,46)(H,39,47)(H,40,48)(H,41,49)(H,43,50)/b21-8-/t17-,18-,23+,35+/m1/s1
InChIKey
JXUQPNLBWOOGRB-HAIQEQOSSA-N
Synonyms
Zelkovamycin E
CAS NA
PubChem CID 156582957
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
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: 765.8 ALogp: 0.3
HBD: 7 HBA: 11
Rotatable Bonds: 4 Lipinski's rule of five: Rejected
Polar Surface Area: 278.0 Aromatic Rings: 4
Heavy Atoms: 54 QED Weighted: 0.14

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.806 MDCK Permeability: 0.00000426
Pgp-inhibitor: 0.244 Pgp-substrate: 1
Human Intestinal Absorption (HIA): 0.651 20% Bioavailability (F20%): 0.986
30% Bioavailability (F30%): 0.993

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.133 Plasma Protein Binding (PPB): 73.04%
Volume Distribution (VD): 0.256 Fu: 39.83%

ADMET: Metabolism

CYP1A2-inhibitor: 0.002 CYP1A2-substrate: 0.096
CYP2C19-inhibitor: 0.115 CYP2C19-substrate: 0.042
CYP2C9-inhibitor: 0.204 CYP2C9-substrate: 0.108
CYP2D6-inhibitor: 0 CYP2D6-substrate: 0.102
CYP3A4-inhibitor: 0.096 CYP3A4-substrate: 0.076

ADMET: Excretion

Clearance (CL): 2.39 Half-life (T1/2): 0.752

ADMET: Toxicity

hERG Blockers: 0.003 Human Hepatotoxicity (H-HT): 0.697
Drug-inuced Liver Injury (DILI): 0.875 AMES Toxicity: 0.005
Rat Oral Acute Toxicity: 0.03 Maximum Recommended Daily Dose: 0.525
Skin Sensitization: 0.108 Carcinogencity: 0.012
Eye Corrosion: 0.003 Eye Irritation: 0.003
Respiratory Toxicity: 0.216
*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
ENC004435 0.840 D09ZIO 0.286
ENC002016 0.822 D0X9PF 0.246
ENC004432 0.801 D0L7LC 0.237
ENC004433 0.714 D0M2YE 0.231
ENC005139 0.333 D07DSQ 0.227
ENC005343 0.302 D00TLP 0.227
ENC005276 0.298 D02XIY 0.223
ENC002515 0.289 D01XWG 0.208
ENC002514 0.281 D05HPI 0.207
ENC005563 0.276 D0E2OU 0.205
*Note: the compound similarity was calculated by RDKIT.