Natural Product: ENC005401

NPs Basic Information

Download MOL File
Name
avertoxin C
Molecular Formula C29H38O8
IUPAC Name*
methyl4-[5-[6-(3,4-dihydroxy-3a,4,5,6a-tetramethyl-3,5-dihydro-2H-furo[2,3-b]furan-2-yl)hexa-1,3,5-trienyl]-6-methyl-3-oxocyclohexa-1,5-dien-1-yl]oxy-2-methylbut-2-enoate
SMILES
COC(=O)C(C)=CCOC1=CC(=O)CC(C=CC=CC=CC2OC3(C)OC(C)C(C)(O)C3(C)C2O)=C1C
InChI
InChI=1S/C29H38O8/c1-18(26(32)34-7)14-15-35-24-17-22(30)16-21(19(24)2)12-10-8-9-11-13-23-25(31)27(4)28(5,33)20(3)36-29(27,6)37-23/h8-14,17,20,23,25,31,33H,15-16H2,1-7H3/b9-8+,12-10+,13-11+,18-14+/t20-,23-,25+,27-,28+,29-/m1/s1
InChIKey
ZNSQHZAQUVBNPZ-BNNJJNSESA-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: Organic oxygen compounds
      • Class: Organooxygen compounds
        • Subclass: Carbohydrates and carbohy
          • Direct Parent: C-glycosyl compounds

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: 514.62 ALogp: 3.6
HBD: 2 HBA: 8
Rotatable Bonds: 8 Lipinski's rule of five: Rejected
Polar Surface Area: 111.5 Aromatic Rings: 3
Heavy Atoms: 37 QED Weighted: 0.28

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.802 MDCK Permeability: 0.00001560
Pgp-inhibitor: 0.995 Pgp-substrate: 0.095
Human Intestinal Absorption (HIA): 0.097 20% Bioavailability (F20%): 0.843
30% Bioavailability (F30%): 0.974

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.611 Plasma Protein Binding (PPB): 95.66%
Volume Distribution (VD): 1.094 Fu: 4.52%

ADMET: Metabolism

CYP1A2-inhibitor: 0.056 CYP1A2-substrate: 0.449
CYP2C19-inhibitor: 0.106 CYP2C19-substrate: 0.824
CYP2C9-inhibitor: 0.221 CYP2C9-substrate: 0.199
CYP2D6-inhibitor: 0.119 CYP2D6-substrate: 0.847
CYP3A4-inhibitor: 0.512 CYP3A4-substrate: 0.816

ADMET: Excretion

Clearance (CL): 13.775 Half-life (T1/2): 0.421

ADMET: Toxicity

hERG Blockers: 0.512 Human Hepatotoxicity (H-HT): 0.713
Drug-inuced Liver Injury (DILI): 0.158 AMES Toxicity: 0.794
Rat Oral Acute Toxicity: 0.548 Maximum Recommended Daily Dose: 0.968
Skin Sensitization: 0.88 Carcinogencity: 0.7
Eye Corrosion: 0.003 Eye Irritation: 0.009
Respiratory Toxicity: 0.882
*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
ENC005400 0.511 D0FG6M 0.257
ENC005399 0.409 D0E9KA 0.255
ENC003443 0.371 D0B1IP 0.214
ENC001850 0.368 D0W2EK 0.213
ENC005764 0.358 D0H2MO 0.211
ENC005994 0.351 D05QDC 0.206
ENC003144 0.341 D03ZZK 0.205
ENC005765 0.328 D0Q0PR 0.203
ENC003250 0.275 D0Y2YP 0.203
ENC004533 0.271 D0F7NQ 0.200
*Note: the compound similarity was calculated by RDKIT.