Natural Product: ENC003174

NPs Basic Information

Download MOL File
Name
Lysofungin
Molecular Formula C27H49O12P
IUPAC Name*
[(2R)-2-hydroxy-3-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (9E,12E)-octadeca-9,12-dienoate
SMILES
CCCCC/C=C/C/C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)O
InChI
InChI=1S/C27H49O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(29)37-18-20(28)19-38-40(35,36)39-27-25(33)23(31)22(30)24(32)26(27)34/h6-7,9-10,20,22-28,30-34H,2-5,8,11-19H2,1H3,(H,35,36)/b7-6+,10-9+/t20-,22?,23-,24+,25-,26-,27?/m1/s1
InChIKey
SAHCQBPGXQFTRA-ONKXREAUSA-N
Synonyms
Lysofungin
CAS NA
PubChem CID 101628721
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Lipids and lipid-like mol
      • Class: Glycerophospholipids
        • Subclass: Glycerophosphoinositols
          • Direct Parent: 1-acyl-sn-glycerol-3-phos

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: 596.6 ALogp: 1.8
HBD: 7 HBA: 12
Rotatable Bonds: 22 Lipinski's rule of five: Rejected
Polar Surface Area: 203.0 Aromatic Rings: 1
Heavy Atoms: 40 QED Weighted: 0.044

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.776 MDCK Permeability: 0.00005630
Pgp-inhibitor: 0.665 Pgp-substrate: 0.981
Human Intestinal Absorption (HIA): 0.941 20% Bioavailability (F20%): 0.998
30% Bioavailability (F30%): 1

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.09 Plasma Protein Binding (PPB): 98.28%
Volume Distribution (VD): 0.611 Fu: 1.16%

ADMET: Metabolism

CYP1A2-inhibitor: 0.012 CYP1A2-substrate: 0.031
CYP2C19-inhibitor: 0.024 CYP2C19-substrate: 0.057
CYP2C9-inhibitor: 0.008 CYP2C9-substrate: 0.984
CYP2D6-inhibitor: 0.011 CYP2D6-substrate: 0.078
CYP3A4-inhibitor: 0.028 CYP3A4-substrate: 0.004

ADMET: Excretion

Clearance (CL): 1.054 Half-life (T1/2): 0.906

ADMET: Toxicity

hERG Blockers: 0.215 Human Hepatotoxicity (H-HT): 0.513
Drug-inuced Liver Injury (DILI): 0.008 AMES Toxicity: 0.005
Rat Oral Acute Toxicity: 0.011 Maximum Recommended Daily Dose: 0.944
Skin Sensitization: 0.916 Carcinogencity: 0.267
Eye Corrosion: 0.003 Eye Irritation: 0.014
Respiratory Toxicity: 0.776
*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
ENC001930 0.509 D0O1TC 0.418
ENC001583 0.504 D0OR6A 0.384
ENC001715 0.496 D0O1PH 0.375
ENC001845 0.492 D0UE9X 0.369
ENC001700 0.484 D0H2YX 0.340
ENC001714 0.479 D09SRR 0.331
ENC001711 0.479 D00MLW 0.311
ENC001660 0.478 D04RGA 0.309
ENC001605 0.478 D07PCI 0.288
ENC001535 0.465 D0I4DQ 0.288
*Note: the compound similarity was calculated by RDKIT.