NPs Basic Information

Name
1,3,7-Trihydroxy-6-methylanthraquinone
Molecular Formula C15H10O5
IUPAC Name*
1,3,7-trihydroxy-6-methylanthracene-9,10-dione
SMILES
CC1=CC2=C(C=C1O)C(=O)C3=C(C2=O)C=C(C=C3O)O
InChI
InChI=1S/C15H10O5/c1-6-2-8-9(5-11(6)17)15(20)13-10(14(8)19)3-7(16)4-12(13)18/h2-5,16-18H,1H3
InChIKey
PITSMBKUFBFUFW-UHFFFAOYSA-N
Synonyms
1,3,7-Trihydroxy-6-methylanthraquinone; 9,10-Dihydro-6-methyl-9,10-dioxoanthracene-1,3,7-triol
CAS NA
PubChem CID 14524514
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: 270.24 ALogp: 2.7
HBD: 3 HBA: 5
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 94.8 Aromatic Rings: 3
Heavy Atoms: 20 QED Weighted: 0.583

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.097 MDCK Permeability: 0.00001070
Pgp-inhibitor: 0.014 Pgp-substrate: 0.007
Human Intestinal Absorption (HIA): 0.014 20% Bioavailability (F20%): 0.292
30% Bioavailability (F30%): 0.999

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.082 Plasma Protein Binding (PPB): 98.93%
Volume Distribution (VD): 0.522 Fu: 1.75%

ADMET: Metabolism

CYP1A2-inhibitor: 0.938 CYP1A2-substrate: 0.221
CYP2C19-inhibitor: 0.086 CYP2C19-substrate: 0.051
CYP2C9-inhibitor: 0.537 CYP2C9-substrate: 0.401
CYP2D6-inhibitor: 0.289 CYP2D6-substrate: 0.18
CYP3A4-inhibitor: 0.735 CYP3A4-substrate: 0.132

ADMET: Excretion

Clearance (CL): 10.06 Half-life (T1/2): 0.549

ADMET: Toxicity

hERG Blockers: 0.031 Human Hepatotoxicity (H-HT): 0.046
Drug-inuced Liver Injury (DILI): 0.894 AMES Toxicity: 0.804
Rat Oral Acute Toxicity: 0.064 Maximum Recommended Daily Dose: 0.923
Skin Sensitization: 0.301 Carcinogencity: 0.332
Eye Corrosion: 0.004 Eye Irritation: 0.949
Respiratory Toxicity: 0.052
*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
ENC000930 0.762 D07MGA 0.369
ENC005227 0.762 D04AIT 0.366
ENC000094 0.714 D0K8KX 0.357
ENC000335 0.642 D0AZ8C 0.288
ENC001058 0.632 D0N1FS 0.283
ENC000935 0.620 D07EXH 0.279
ENC001929 0.620 D06GCK 0.255
ENC002031 0.609 D03GET 0.250
ENC000939 0.586 D01XDL 0.246
ENC001971 0.583 D0H1AR 0.243
*Note: the compound similarity was calculated by RDKIT.