Natural Product: ENC005442

NPs Basic Information

Download MOL File
Name
12-hydroxyl zygosporin G
Molecular Formula C30H37NO6
IUPAC Name*
[16-benzyl-5-hydroxy-13-(hydroxymethyl)-5,7,14-trimethyl-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-trien-2-yl]acetate
SMILES
CC(=O)OC1C=CC(C)(O)C(=O)C(C)CC=CC2C=C(CO)C(C)C3C(Cc4ccccc4)NC(=O)C213
InChI
InChI=1S/C30H37NO6/c1-18-9-8-12-23-16-22(17-32)19(2)26-24(15-21-10-6-5-7-11-21)31-28(35)30(23,26)25(37-20(3)33)13-14-29(4,36)27(18)34/h5-8,10-14,16,18-19,23-26,32,36H,9,15,17H2,1-4H3,(H,31,35)/b12-8+,14-13+/t18-,19+,23-,24-,25+,26-,29+,30+/m0/s1
InChIKey
XTNPATOXKYCHLM-FNXBMICLSA-N
Synonyms
NA
CAS NA
PubChem CID NA
ChEMBL ID NA
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Alkaloids and derivatives
      • Class: Cytochalasans
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Cytochalasans

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: 507.63 ALogp: 2.9
HBD: 3 HBA: 6
Rotatable Bonds: 4 Lipinski's rule of five: Rejected
Polar Surface Area: 112.9 Aromatic Rings: 4
Heavy Atoms: 37 QED Weighted: 0.423

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.802 MDCK Permeability: 0.00003490
Pgp-inhibitor: 0.271 Pgp-substrate: 0.012
Human Intestinal Absorption (HIA): 0.19 20% Bioavailability (F20%): 0.007
30% Bioavailability (F30%): 0.005

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.942 Plasma Protein Binding (PPB): 90.87%
Volume Distribution (VD): 1.63 Fu: 12.65%

ADMET: Metabolism

CYP1A2-inhibitor: 0.018 CYP1A2-substrate: 0.107
CYP2C19-inhibitor: 0.098 CYP2C19-substrate: 0.461
CYP2C9-inhibitor: 0.09 CYP2C9-substrate: 0.084
CYP2D6-inhibitor: 0.035 CYP2D6-substrate: 0.078
CYP3A4-inhibitor: 0.942 CYP3A4-substrate: 0.607

ADMET: Excretion

Clearance (CL): 2.45 Half-life (T1/2): 0.161

ADMET: Toxicity

hERG Blockers: 0.005 Human Hepatotoxicity (H-HT): 0.041
Drug-inuced Liver Injury (DILI): 0.974 AMES Toxicity: 0.021
Rat Oral Acute Toxicity: 0.867 Maximum Recommended Daily Dose: 0.566
Skin Sensitization: 0.031 Carcinogencity: 0.424
Eye Corrosion: 0.003 Eye Irritation: 0.008
Respiratory Toxicity: 0.963
*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
ENC004444 0.861 D01TSI 0.278
ENC004026 0.765 D06CWH 0.272
ENC004542 0.703 D0V3ZA 0.271
ENC001922 0.701 D0SP3D 0.270
ENC002202 0.700 D0E9KA 0.269
ENC004463 0.692 D09NNH 0.264
ENC005440 0.689 D0W7RJ 0.259
ENC005439 0.686 D0A5LH 0.253
ENC005441 0.631 D0D7KC 0.252
ENC004468 0.621 D0TB8C 0.252
*Note: the compound similarity was calculated by RDKIT.