Natural Product: ENC000966

NPs Basic Information

Download MOL File
Name
1,2,8-Trihydroxy-6-methoxy-3-methylanthraquinone
Molecular Formula C16H12O6
IUPAC Name*
1,2,8-trihydroxy-6-methoxy-3-methylanthracene-9,10-dione
SMILES
CC1=CC2=C(C(=C1O)O)C(=O)C3=C(C2=O)C=C(C=C3O)OC
InChI
InChI=1S/C16H12O6/c1-6-3-8-12(16(21)13(6)18)15(20)11-9(14(8)19)4-7(22-2)5-10(11)17/h3-5,17-18,21H,1-2H3
InChIKey
IOPGGNYCFGEWPF-UHFFFAOYSA-N
Synonyms
6-O-methylalaternin; 1,2,8-Trihydroxy-6-methoxy-3-methylanthraquinone; C40SQV4QCZ; CHEMBL556684; 1,2,8-Trihydroxy-6-methoxy-3-methylanthracene-9,10-dione; 14717-90-9; UNII-C40SQV4QCZ; SCHEMBL16226377; DTXSID80163602; 9,10-Anthracenedione, 1,2,8-trihydroxy-6-methoxy-3-methyl-; BDBM50480483; 7-methoxy-2-methyl-3,4,5-trihydroxyanthraquinone; Q27275155; 3,4,5-TRIHYDROXY-7-METHOXY-2-METHYLANTHRAQUINONE; ANTHRAQUINONE, 1,2,8-TRIHYDROXY-6-METHOXY-3-METHYL-
CAS 14717-90-9
PubChem CID 177458
ChEMBL ID CHEMBL556684
*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: 300.26 ALogp: 2.7
HBD: 3 HBA: 6
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 104.0 Aromatic Rings: 3
Heavy Atoms: 22 QED Weighted: 0.597

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.125 MDCK Permeability: 0.00001230
Pgp-inhibitor: 0.471 Pgp-substrate: 0
Human Intestinal Absorption (HIA): 0.1 20% Bioavailability (F20%): 0.015
30% Bioavailability (F30%): 0.982

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.006 Plasma Protein Binding (PPB): 99.37%
Volume Distribution (VD): 0.376 Fu: 3.95%

ADMET: Metabolism

CYP1A2-inhibitor: 0.966 CYP1A2-substrate: 0.862
CYP2C19-inhibitor: 0.116 CYP2C19-substrate: 0.068
CYP2C9-inhibitor: 0.677 CYP2C9-substrate: 0.699
CYP2D6-inhibitor: 0.512 CYP2D6-substrate: 0.267
CYP3A4-inhibitor: 0.251 CYP3A4-substrate: 0.085

ADMET: Excretion

Clearance (CL): 6.645 Half-life (T1/2): 0.567

ADMET: Toxicity

hERG Blockers: 0.004 Human Hepatotoxicity (H-HT): 0.23
Drug-inuced Liver Injury (DILI): 0.95 AMES Toxicity: 0.704
Rat Oral Acute Toxicity: 0.398 Maximum Recommended Daily Dose: 0.941
Skin Sensitization: 0.919 Carcinogencity: 0.543
Eye Corrosion: 0.019 Eye Irritation: 0.94
Respiratory Toxicity: 0.181
*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
ENC000336 0.761 D07MGA 0.319
ENC000362 0.706 D0N1FS 0.307
ENC005280 0.697 D06GCK 0.293
ENC002107 0.686 D01XWG 0.286
ENC005227 0.681 D0K8KX 0.280
ENC000930 0.681 D07VLY 0.279
ENC001497 0.653 D0C9XJ 0.279
ENC002229 0.632 D01XDL 0.266
ENC005542 0.630 D04AIT 0.258
ENC003228 0.630 D0AZ8C 0.256
*Note: the compound similarity was calculated by RDKIT.