Natural Product: ENC003684

NPs Basic Information

Download MOL File
Name
Fusaricidin D
Molecular Formula C46H76N10O12
IUPAC Name*
N-[(3R,6R,9R,15R,18S)-6-(3-amino-3-oxopropyl)-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)CCC(=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/C46H76N10O12/c1-26(2)37-42(64)53-34(24-30-17-19-31(58)20-18-30)41(63)56-38(28(4)57)43(65)52-33(21-22-35(47)60)40(62)51-27(3)45(67)68-29(5)39(44(66)55-37)54-36(61)25-32(59)16-14-12-10-8-6-7-9-11-13-15-23-50-46(48)49/h17-20,26-29,32-34,37-39,57-59H,6-16,21-25H2,1-5H3,(H2,47,60)(H,51,62)(H,52,65)(H,53,64)(H,54,61)(H,55,66)(H,56,63)(H4,48,49,50)/t27-,28+,29?,32?,33-,34?,37-,38-,39+/m1/s1
InChIKey
HCNCOYXCNMBDQH-VUSFZIELSA-N
Synonyms
Fusaricidin D
CAS NA
PubChem CID 139586203
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: 961.2 ALogp: 2.9
HBD: 12 HBA: 13
Rotatable Bonds: 23 Lipinski's rule of five: Rejected
Polar Surface Area: 369.0 Aromatic Rings: 2
Heavy Atoms: 68 QED Weighted: 0.029

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.888 MDCK Permeability: 0.00002570
Pgp-inhibitor: 0.153 Pgp-substrate: 1
Human Intestinal Absorption (HIA): 0.899 20% Bioavailability (F20%): 0.999
30% Bioavailability (F30%): 0.999

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.035 Plasma Protein Binding (PPB): 71.15%
Volume Distribution (VD): 0.348 Fu: 23.49%

ADMET: Metabolism

CYP1A2-inhibitor: 0 CYP1A2-substrate: 0.008
CYP2C19-inhibitor: 0.023 CYP2C19-substrate: 0.032
CYP2C9-inhibitor: 0.068 CYP2C9-substrate: 0.007
CYP2D6-inhibitor: 0.002 CYP2D6-substrate: 0.055
CYP3A4-inhibitor: 0.164 CYP3A4-substrate: 0.023

ADMET: Excretion

Clearance (CL): 2.536 Half-life (T1/2): 0.421

ADMET: Toxicity

hERG Blockers: 0.047 Human Hepatotoxicity (H-HT): 0.945
Drug-inuced Liver Injury (DILI): 0.041 AMES Toxicity: 0.005
Rat Oral Acute Toxicity: 0.015 Maximum Recommended Daily Dose: 0.694
Skin Sensitization: 0.04 Carcinogencity: 0.006
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
ENC003716 0.942 D02SBQ 0.419
ENC002057 0.806 D0M3FJ 0.409
ENC002406 0.755 D08FJL 0.383
ENC005275 0.634 D00ZCN 0.381
ENC005273 0.604 D0N4OW 0.380
ENC005274 0.589 D0D8XY 0.379
ENC003950 0.588 D09OOV 0.374
ENC005271 0.573 D0U7SH 0.373
ENC005272 0.557 D0M2YE 0.370
ENC005276 0.531 D06TFE 0.368
*Note: the compound similarity was calculated by RDKIT.