Natural Product: ENC004433

NPs Basic Information

Download MOL File
Name
Zelkovamycin B
Molecular Formula C36H43N9O10S
IUPAC Name*
(1S,4S,11R,17Z,20R,25S)-20-ethyl-17-ethylidene-25-hydroxy-4-[(4-methoxy-1H-indol-3-yl)methyl]-1,11,15-trimethyl-9-thia-2,5,12,15,18,21,24,28-octazatricyclo[22.2.1.17,10]octacosa-7,10(28)-diene-3,6,13,16,19,22,26,27-octone
SMILES
CC[C@@H]1C(=O)N/C(=C\C)/C(=O)N(CC(=O)N[C@@H](C2=NC(=CS2)C(=O)N[C@H](C(=O)N[C@]3(C(=O)[C@@H](N(C3=O)CC(=O)N1)O)C)CC4=CNC5=C4C(=CC=C5)OC)C)C
InChI
InChI=1S/C36H43N9O10S/c1-7-19-29(49)40-20(8-2)33(52)44(5)14-25(46)38-17(3)32-42-23(16-56-32)30(50)41-22(12-18-13-37-21-10-9-11-24(55-6)27(18)21)31(51)43-36(4)28(48)34(53)45(35(36)54)15-26(47)39-19/h8-11,13,16-17,19,22,34,37,53H,7,12,14-15H2,1-6H3,(H,38,46)(H,39,47)(H,40,49)(H,41,50)(H,43,51)/b20-8-/t17-,19-,22+,34+,36+/m1/s1
InChIKey
ZSZUTDYWMWIAKG-VSBDOLEISA-N
Synonyms
Zelkovamycin B
CAS NA
PubChem CID 156582956
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: 793.8 ALogp: 0.4
HBD: 7 HBA: 12
Rotatable Bonds: 4 Lipinski's rule of five: Rejected
Polar Surface Area: 290.0 Aromatic Rings: 5
Heavy Atoms: 56 QED Weighted: 0.132

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.741 MDCK Permeability: 0.00000360
Pgp-inhibitor: 0.02 Pgp-substrate: 1
Human Intestinal Absorption (HIA): 0.856 20% Bioavailability (F20%): 0.998
30% Bioavailability (F30%): 0.997

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.185 Plasma Protein Binding (PPB): 65.20%
Volume Distribution (VD): 0.254 Fu: 44.37%

ADMET: Metabolism

CYP1A2-inhibitor: 0.001 CYP1A2-substrate: 0.086
CYP2C19-inhibitor: 0.105 CYP2C19-substrate: 0.042
CYP2C9-inhibitor: 0.248 CYP2C9-substrate: 0.262
CYP2D6-inhibitor: 0 CYP2D6-substrate: 0.075
CYP3A4-inhibitor: 0.135 CYP3A4-substrate: 0.108

ADMET: Excretion

Clearance (CL): 2.34 Half-life (T1/2): 0.693

ADMET: Toxicity

hERG Blockers: 0.007 Human Hepatotoxicity (H-HT): 0.501
Drug-inuced Liver Injury (DILI): 0.967 AMES Toxicity: 0.009
Rat Oral Acute Toxicity: 0.14 Maximum Recommended Daily Dose: 0.729
Skin Sensitization: 0.152 Carcinogencity: 0.096
Eye Corrosion: 0.003 Eye Irritation: 0.003
Respiratory Toxicity: 0.654
*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 0.739 D09ZIO 0.279
ENC004434 0.714 D0X9PF 0.241
ENC004432 0.704 D0L7LC 0.236
ENC002016 0.702 D0M2YE 0.235
ENC005139 0.314 D07DSQ 0.227
ENC005563 0.302 D02XIY 0.226
ENC005343 0.292 D0E2OU 0.226
ENC002515 0.269 D07XGH 0.217
ENC005276 0.269 D05MNW 0.217
ENC002514 0.262 D00TLP 0.216
*Note: the compound similarity was calculated by RDKIT.