Natural Product: ENC003716

NPs Basic Information

Download MOL File
Name
Fusaricidin C
Molecular Formula C45H74N10O12
IUPAC Name*
N-[(3R,6R,9R,15R,18S)-6-(2-amino-2-oxoethyl)-9-[(1S)-1-hydroxyethyl]-12-[(4-hydroxyphenyl)methyl]-3,19-dimethyl-2,5,8,11,14,17-hexaoxo-15-propan-2-yl-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]-15-(diaminomethylideneamino)-3-hydroxypentadecanamide
SMILES
C[C@@H]1C(=O)OC([C@@H](C(=O)N[C@@H](C(=O)NC(C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N1)CC(=O)N)[C@H](C)O)CC2=CC=C(C=C2)O)C(C)C)NC(=O)CC(CCCCCCCCCCCCN=C(N)N)O)C
InChI
InChI=1S/C45H74N10O12/c1-25(2)36-41(63)51-32(22-29-17-19-30(57)20-18-29)40(62)55-37(27(4)56)42(64)52-33(24-34(46)59)39(61)50-26(3)44(66)67-28(5)38(43(65)54-36)53-35(60)23-31(58)16-14-12-10-8-6-7-9-11-13-15-21-49-45(47)48/h17-20,25-28,31-33,36-38,56-58H,6-16,21-24H2,1-5H3,(H2,46,59)(H,50,61)(H,51,63)(H,52,64)(H,53,60)(H,54,65)(H,55,62)(H4,47,48,49)/t26-,27+,28?,31?,32?,33-,36-,37-,38+/m1/s1
InChIKey
ZDWHXIUKVAAEQR-JWHDTRKBSA-N
Synonyms
Fusaricidin C
CAS NA
PubChem CID 139586954
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organic acids and derivat
      • Class: Peptidomimetics
        • Subclass: Depsipeptides
          • Direct Parent: Cyclic depsipeptides

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: 947.1 ALogp: 2.6
HBD: 12 HBA: 13
Rotatable Bonds: 22 Lipinski's rule of five: Rejected
Polar Surface Area: 369.0 Aromatic Rings: 2
Heavy Atoms: 67 QED Weighted: 0.03

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.89 MDCK Permeability: 0.00002340
Pgp-inhibitor: 0.071 Pgp-substrate: 1
Human Intestinal Absorption (HIA): 0.88 20% Bioavailability (F20%): 0.998
30% Bioavailability (F30%): 0.999

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.042 Plasma Protein Binding (PPB): 67.09%
Volume Distribution (VD): 0.333 Fu: 28.31%

ADMET: Metabolism

CYP1A2-inhibitor: 0 CYP1A2-substrate: 0.008
CYP2C19-inhibitor: 0.022 CYP2C19-substrate: 0.034
CYP2C9-inhibitor: 0.066 CYP2C9-substrate: 0.007
CYP2D6-inhibitor: 0.002 CYP2D6-substrate: 0.055
CYP3A4-inhibitor: 0.18 CYP3A4-substrate: 0.028

ADMET: Excretion

Clearance (CL): 2.54 Half-life (T1/2): 0.398

ADMET: Toxicity

hERG Blockers: 0.047 Human Hepatotoxicity (H-HT): 0.941
Drug-inuced Liver Injury (DILI): 0.053 AMES Toxicity: 0.005
Rat Oral Acute Toxicity: 0.016 Maximum Recommended Daily Dose: 0.699
Skin Sensitization: 0.039 Carcinogencity: 0.009
Eye Corrosion: 0.003 Eye Irritation: 0.002
Respiratory Toxicity: 0.004
*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
ENC003684 0.942 D02SBQ 0.446
ENC002406 0.803 D0D8XY 0.405
ENC002057 0.764 D0M3FJ 0.403
ENC005275 0.598 D00ZCN 0.380
ENC005273 0.569 D08FJL 0.377
ENC005274 0.555 D0N4OW 0.375
ENC003950 0.555 D0U7SH 0.367
ENC005271 0.539 D0M2YE 0.364
ENC005272 0.524 D09PZZ 0.362
ENC005276 0.498 D09OOV 0.360
*Note: the compound similarity was calculated by RDKIT.