Natural Product: ENC000841

NPs Basic Information

Download MOL File
Name
Altertoxin II
Molecular Formula C20H14O6
IUPAC Name*
5,10,17-trihydroxy-13-oxahexacyclo[9.8.1.12,6.012,14.016,20.010,21]henicosa-1(20),2(21),3,5,16,18-hexaene-7,15-dione
SMILES
C1CC2(C3C4C(O4)C(=O)C5=C(C=CC(=C35)C6=C2C(=C(C=C6)O)C1=O)O)O
InChI
InChI=1S/C20H14O6/c21-9-4-2-8-7-1-3-10(22)14-12(7)16(18-19(26-18)17(14)24)20(25)6-5-11(23)13(9)15(8)20/h1-4,16,18-19,21-22,25H,5-6H2
InChIKey
UBVHBTLDPUYTDO-UHFFFAOYSA-N
Synonyms
Altertoxin II; 56257-59-1; Stemphyltoxin II; 5,10,17-trihydroxy-13-oxahexacyclo[9.8.1.12,6.012,14.016,20.010,21]henicosa-1(20),2(21),3,5,16,18-hexaene-7,15-dione; CCRIS 2191; BRN 5156144; Perylo(1,2-b)oxirene-7,11-dione, 7a,8a,8b,8c,9,10-hexahydro-1,6,8c-trihydroxy-, (7aR,8aR,8bS,8cR)-; Perylo(1,2-b)oxirene-7,11-dione, 7a,8a,8b,8c,9,10-hexahydro-1,6,8c-trihydroxy-, (7aR-(7aalpha,8aalpha,8bbeta,8calpha))-
CAS 56257-59-1
PubChem CID 107702
ChEMBL ID NA
*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: 350.3 ALogp: 1.9
HBD: 3 HBA: 6
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 107.0 Aromatic Rings: 6
Heavy Atoms: 26 QED Weighted: 0.631

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.147 MDCK Permeability: 0.00001240
Pgp-inhibitor: 0.011 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.108 20% Bioavailability (F20%): 0.027
30% Bioavailability (F30%): 0.9

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.066 Plasma Protein Binding (PPB): 93.50%
Volume Distribution (VD): 0.705 Fu: 4.34%

ADMET: Metabolism

CYP1A2-inhibitor: 0.201 CYP1A2-substrate: 0.147
CYP2C19-inhibitor: 0.173 CYP2C19-substrate: 0.06
CYP2C9-inhibitor: 0.517 CYP2C9-substrate: 0.509
CYP2D6-inhibitor: 0.498 CYP2D6-substrate: 0.248
CYP3A4-inhibitor: 0.534 CYP3A4-substrate: 0.181

ADMET: Excretion

Clearance (CL): 1.396 Half-life (T1/2): 0.026

ADMET: Toxicity

hERG Blockers: 0.032 Human Hepatotoxicity (H-HT): 0.175
Drug-inuced Liver Injury (DILI): 0.912 AMES Toxicity: 0.891
Rat Oral Acute Toxicity: 0.878 Maximum Recommended Daily Dose: 0.151
Skin Sensitization: 0.564 Carcinogencity: 0.659
Eye Corrosion: 0.003 Eye Irritation: 0.369
Respiratory Toxicity: 0.106
*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
ENC000835 0.726 D01XDL 0.295
ENC005389 0.726 D0R9WP 0.287
ENC003841 0.698 D0R6RC 0.282
ENC000883 0.698 D08LTU 0.280
ENC005311 0.581 D0H1AR 0.276
ENC003652 0.581 D0H6QU 0.275
ENC003252 0.581 D0R3JB 0.273
ENC002281 0.576 D07JHH 0.272
ENC000881 0.543 D02GAC 0.269
ENC002360 0.430 D01XWG 0.266
*Note: the compound similarity was calculated by RDKIT.