Natural Product: ENC003572

NPs Basic Information

Download MOL File
Name
(1R,5R,6R,7R,9S,11S,13S,14R)-3-amino-14-(hydroxymethyl)-8,10-dioxa-2,4-diazatetracyclo[7.3.1.17,11.01,6]tetradec-3-ene-5,9,12,13,14-pentol
Molecular Formula C11H17N3O8
IUPAC Name*
(1R,5R,6R,7R,9S,11S,13S,14R)-3-amino-14-(hydroxymethyl)-8,10-dioxa-2,4-diazatetracyclo[7.3.1.17,11.01,6]tetradec-3-ene-5,9,12,13,14-pentol
SMILES
C([C@]1([C@H]2[C@@H]3[C@H](N=C(N[C@]34[C@@H]([C@](O2)(O[C@H]1C4O)O)O)N)O)O)O
InChI
InChI=1S/C11H17N3O8/c12-8-13-6(17)2-4-9(19,1-15)5-3(16)10(2,14-8)7(18)11(20,21-4)22-5/h2-7,15-20H,1H2,(H3,12,13,14)/t2-,3?,4-,5+,6-,7+,9-,10-,11+/m1/s1
InChIKey
CFMYXEVWODSLAX-DSCPYQGSSA-N
Synonyms
TETRODOTOXIN
CAS 4368-28-9
PubChem CID 139251219
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Diazanaphthalenes
        • Subclass: Benzodiazines
          • Direct Parent: Tetrodotoxins

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: 319.27 ALogp: -5.9
HBD: 8 HBA: 9
Rotatable Bonds: 1 Lipinski's rule of five: Rejected
Polar Surface Area: 190.0 Aromatic Rings: 5
Heavy Atoms: 22 QED Weighted: 0.204

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -6.27 MDCK Permeability: 0.00008130
Pgp-inhibitor: 0.001 Pgp-substrate: 0.997
Human Intestinal Absorption (HIA): 0.855 20% Bioavailability (F20%): 0.91
30% Bioavailability (F30%): 0.974

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.077 Plasma Protein Binding (PPB): 15.37%
Volume Distribution (VD): 0.368 Fu: 81.93%

ADMET: Metabolism

CYP1A2-inhibitor: 0.005 CYP1A2-substrate: 0.056
CYP2C19-inhibitor: 0.016 CYP2C19-substrate: 0.063
CYP2C9-inhibitor: 0.005 CYP2C9-substrate: 0.023
CYP2D6-inhibitor: 0.002 CYP2D6-substrate: 0.162
CYP3A4-inhibitor: 0.004 CYP3A4-substrate: 0.012

ADMET: Excretion

Clearance (CL): 1.545 Half-life (T1/2): 0.654

ADMET: Toxicity

hERG Blockers: 0.066 Human Hepatotoxicity (H-HT): 0.072
Drug-inuced Liver Injury (DILI): 0.184 AMES Toxicity: 0.285
Rat Oral Acute Toxicity: 0.005 Maximum Recommended Daily Dose: 0.002
Skin Sensitization: 0.14 Carcinogencity: 0.021
Eye Corrosion: 0.003 Eye Irritation: 0.011
Respiratory Toxicity: 0.807
*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
ENC003363 0.232 D0C7ET 1.000
ENC000661 0.216 D0T5BC 0.247
ENC005895 0.211 D04ZTY 0.218
ENC004291 0.211 D0H3KI 0.216
ENC004325 0.200 D07NSU 0.216
ENC004327 0.187 D0H2RI 0.200
ENC004329 0.187 D0MU9L 0.189
ENC003598 0.187 D0Z4EI 0.189
ENC002977 0.187 D0AR3J 0.188
ENC003068 0.185 D02HYK 0.185
*Note: the compound similarity was calculated by RDKIT.