Natural Product: ENC000835

NPs Basic Information

Download MOL File
Name
Altertoxin I
Molecular Formula C20H16O6
IUPAC Name*
(12S,12aS,12bR)-4,9,12,12b-tetrahydroxy-2,11,12,12a-tetrahydro-1H-perylene-3,10-dione
SMILES
C1C[C@]2([C@@H]3[C@H](CC(=O)C4=C(C=CC(=C34)C5=C2C(=C(C=C5)O)C1=O)O)O)O
InChI
InChI=1S/C20H16O6/c21-10-3-1-8-9-2-4-11(22)17-12(23)5-6-20(26,18(9)17)19-14(25)7-13(24)16(10)15(8)19/h1-4,14,19,21-22,25-26H,5-7H2/t14-,19+,20-/m0/s1
InChIKey
GJIALGLHOBXNAT-KPOBHBOGSA-N
Synonyms
Altertoxin I; 56258-32-3; Altertoxin l; (12S,12aS,12bR)-4,9,12,12b-tetrahydroxy-2,11,12,12a-tetrahydro-1H-perylene-3,10-dione; Altertoxin-I; altertoxin-1; CCRIS 2190; 3,10-Perylenedione, 1,2,11,12,12a,12b-hexahydro-1,4,9,12a-tetrahydroxy-, (1S,12aR,12bS)-; CHEMBL521470; SCHEMBL22837286; DTXSID40971689; HY-N6724; ZINC6092274; 1,2,7,8,12b-pentahydro-1,4,6b,10-tetrahydroxyperylene-3,9-dione; BDBM50479261; BA162708; Altertoxin I 10 microg/mL in Acetonitrile; CS-0085164; 1,4,9,12a-Tetrahydroxy-1,2,11,12,12a,12b-hexahydroperylene-3,10-dione
CAS 56258-32-3
PubChem CID 104860
ChEMBL ID CHEMBL521470
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Perylenequinones
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Perylenequinones

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: 352.3 ALogp: 1.4
HBD: 4 HBA: 6
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 115.0 Aromatic Rings: 5
Heavy Atoms: 26 QED Weighted: 0.579

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.438 MDCK Permeability: 0.00000943
Pgp-inhibitor: 0.016 Pgp-substrate: 0.181
Human Intestinal Absorption (HIA): 0.787 20% Bioavailability (F20%): 0.983
30% Bioavailability (F30%): 0.998

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.081 Plasma Protein Binding (PPB): 89.04%
Volume Distribution (VD): 1.156 Fu: 8.25%

ADMET: Metabolism

CYP1A2-inhibitor: 0.438 CYP1A2-substrate: 0.13
CYP2C19-inhibitor: 0.154 CYP2C19-substrate: 0.058
CYP2C9-inhibitor: 0.536 CYP2C9-substrate: 0.771
CYP2D6-inhibitor: 0.501 CYP2D6-substrate: 0.225
CYP3A4-inhibitor: 0.549 CYP3A4-substrate: 0.165

ADMET: Excretion

Clearance (CL): 1.957 Half-life (T1/2): 0.098

ADMET: Toxicity

hERG Blockers: 0.081 Human Hepatotoxicity (H-HT): 0.183
Drug-inuced Liver Injury (DILI): 0.613 AMES Toxicity: 0.845
Rat Oral Acute Toxicity: 0.26 Maximum Recommended Daily Dose: 0.124
Skin Sensitization: 0.666 Carcinogencity: 0.63
Eye Corrosion: 0.003 Eye Irritation: 0.1
Respiratory Toxicity: 0.097
*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
ENC005389 1.000 D0H6QU 0.303
ENC003652 0.738 D01XDL 0.298
ENC005311 0.738 D0R9WP 0.289
ENC003252 0.738 D0R3JB 0.286
ENC000841 0.726 D08LTU 0.282
ENC002281 0.714 D07MGA 0.279
ENC000881 0.694 D0H1AR 0.279
ENC003841 0.648 D07JHH 0.274
ENC000987 0.516 D0R6RC 0.274
ENC005474 0.516 D01XWG 0.268
*Note: the compound similarity was calculated by RDKIT.