NPs Basic Information

Name
2'-Acetoxy-7-chlorocitreorosein
Molecular Formula C18H13ClO7
IUPAC Name*
(6-chloro-4,7-dihydroxy-5-methoxy-9,10-dioxoanthracen-2-yl)methyl acetate
SMILES
CC(=O)OCC1=CC2=C(C(=C1)O)C(=O)C3=C(C(=C(C=C3C2=O)O)Cl)OC
InChI
InChI=1S/C18H13ClO7/c1-7(20)26-6-8-3-9-13(11(21)4-8)17(24)14-10(16(9)23)5-12(22)15(19)18(14)25-2/h3-5,21-22H,6H2,1-2H3
InChIKey
OWTNKMFURYLDCW-UHFFFAOYSA-N
Synonyms
2'-acetoxy-7-chlorocitreorosein
CAS NA
PubChem CID 139589444
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Anthracenes
        • Subclass: Anthraquinones
          • Direct Parent: Hydroxyanthraquinones

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: 376.7 ALogp: 3.0
HBD: 2 HBA: 7
Rotatable Bonds: 4 Lipinski's rule of five: Accepted
Polar Surface Area: 110.0 Aromatic Rings: 3
Heavy Atoms: 26 QED Weighted: 0.674

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.97 MDCK Permeability: 0.00001610
Pgp-inhibitor: 0.605 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.055 20% Bioavailability (F20%): 0.007
30% Bioavailability (F30%): 0.879

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.04 Plasma Protein Binding (PPB): 97.94%
Volume Distribution (VD): 0.645 Fu: 3.14%

ADMET: Metabolism

CYP1A2-inhibitor: 0.864 CYP1A2-substrate: 0.669
CYP2C19-inhibitor: 0.173 CYP2C19-substrate: 0.06
CYP2C9-inhibitor: 0.728 CYP2C9-substrate: 0.332
CYP2D6-inhibitor: 0.25 CYP2D6-substrate: 0.163
CYP3A4-inhibitor: 0.416 CYP3A4-substrate: 0.176

ADMET: Excretion

Clearance (CL): 4.752 Half-life (T1/2): 0.358

ADMET: Toxicity

hERG Blockers: 0.069 Human Hepatotoxicity (H-HT): 0.081
Drug-inuced Liver Injury (DILI): 0.945 AMES Toxicity: 0.769
Rat Oral Acute Toxicity: 0.287 Maximum Recommended Daily Dose: 0.604
Skin Sensitization: 0.072 Carcinogencity: 0.294
Eye Corrosion: 0.003 Eye Irritation: 0.917
Respiratory Toxicity: 0.045
*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
ENC003915 0.725 D0N1FS 0.349
ENC005490 0.553 D06GCK 0.287
ENC001497 0.548 D01XWG 0.281
ENC005280 0.538 D07VLY 0.275
ENC002767 0.535 D0C9XJ 0.275
ENC002229 0.534 D07MGA 0.272
ENC000913 0.529 D01XDL 0.254
ENC002766 0.518 D0U0OT 0.250
ENC000362 0.512 D09DHY 0.250
ENC005602 0.512 D08FPM 0.248
*Note: the compound similarity was calculated by RDKIT.