Natural Product: ENC001179

NPs Basic Information

Download MOL File
Name
Insariotoxin
Molecular Formula C24H34O9
IUPAC Name*
[11-acetyloxy-2-(acetyloxymethyl)-10-hydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-4-yl] 3-methylbutanoate
SMILES
CC1=CC2C(CC1OC(=O)CC(C)C)(C3(C(C(C(C34CO4)O2)O)OC(=O)C)C)COC(=O)C
InChI
InChI=1S/C24H34O9/c1-12(2)7-18(27)32-16-9-23(10-29-14(4)25)17(8-13(16)3)33-21-19(28)20(31-15(5)26)22(23,6)24(21)11-30-24/h8,12,16-17,19-21,28H,7,9-11H2,1-6H3
InChIKey
BXFOFFBJRFZBQZ-UHFFFAOYSA-N
Synonyms
T-2 TOXIN; MLS002703014; SMR001566822; Insariotoxin; T-2 mycotoxin; Fusariotoxin T 2; T 2 Toxin; Toxin T 2; MYCOTOXIN T2; 8-(3-Methylbutyryloxy)diacetoxyscirpenol; 21259-20-1; SCHEMBL158370; cid_529495; CHEMBL1703795; BDBM93500; DTXSID20860264; Neosolaniol 8-(3-methylbutanoate); BCP24080; 8-(3-Methylbutyryloxy)-diacetoxy-Scirpenol; DB-045522; FT-0630470; T 2 Toxin;T2 Toxin;Insariotoxin;Fusariotoxin T-2;Mycotoxin T-2; 4,15-Bis(acetyloxy)-3-hydroxy-12,13-epoxytrichothec-9-en-8-yl 3-methylbutanoate
CAS 21259-20-1
PubChem CID 529495
ChEMBL ID CHEMBL1703795
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Lipids and lipid-like mol
      • Class: Prenol lipids
        • Subclass: Sesquiterpenoids
          • Direct Parent: Trichothecenes

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: 466.5 ALogp: 0.9
HBD: 1 HBA: 9
Rotatable Bonds: 9 Lipinski's rule of five: Accepted
Polar Surface Area: 121.0 Aromatic Rings: 4
Heavy Atoms: 33 QED Weighted: 0.272

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.251 MDCK Permeability: 0.00005440
Pgp-inhibitor: 0.986 Pgp-substrate: 0.991
Human Intestinal Absorption (HIA): 0.8 20% Bioavailability (F20%): 0.182
30% Bioavailability (F30%): 0.925

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.332 Plasma Protein Binding (PPB): 38.34%
Volume Distribution (VD): 0.869 Fu: 46.67%

ADMET: Metabolism

CYP1A2-inhibitor: 0.01 CYP1A2-substrate: 0.082
CYP2C19-inhibitor: 0.02 CYP2C19-substrate: 0.766
CYP2C9-inhibitor: 0.034 CYP2C9-substrate: 0.049
CYP2D6-inhibitor: 0.01 CYP2D6-substrate: 0.102
CYP3A4-inhibitor: 0.278 CYP3A4-substrate: 0.436

ADMET: Excretion

Clearance (CL): 5.164 Half-life (T1/2): 0.126

ADMET: Toxicity

hERG Blockers: 0.006 Human Hepatotoxicity (H-HT): 0.608
Drug-inuced Liver Injury (DILI): 0.785 AMES Toxicity: 0.159
Rat Oral Acute Toxicity: 0.991 Maximum Recommended Daily Dose: 0.029
Skin Sensitization: 0.027 Carcinogencity: 0.181
Eye Corrosion: 0.003 Eye Irritation: 0.013
Respiratory Toxicity: 0.04
*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
ENC003104 0.860 D0G7KJ 0.275
ENC003278 0.859 D0H2MO 0.271
ENC002259 0.826 D0L2UN 0.269
ENC003580 0.806 D0X1WJ 0.264
ENC003086 0.702 D09SIK 0.264
ENC005517 0.693 D0OL7F 0.264
ENC005516 0.673 D08BDT 0.257
ENC005586 0.600 D01ZOG 0.250
ENC005587 0.408 D09WYX 0.248
ENC005782 0.322 D0X7XG 0.247
*Note: the compound similarity was calculated by RDKIT.