Natural Product: ENC001063

NPs Basic Information

Download MOL File
Name
2,5,7-Trihydroxy-3,9-dimethoxy-2-methyl-3,4-dihydrotetracene-1,6,11-trione
Molecular Formula C21H18O8
IUPAC Name*
2,5,7-trihydroxy-3,9-dimethoxy-2-methyl-3,4-dihydrotetracene-1,6,11-trione
SMILES
CC1(C(CC2=C(C3=C(C=C2C1=O)C(=O)C4=C(C3=O)C(=CC(=C4)OC)O)O)OC)O
InChI
InChI=1S/C21H18O8/c1-21(27)14(29-3)7-9-10(20(21)26)6-12-16(18(9)24)19(25)15-11(17(12)23)4-8(28-2)5-13(15)22/h4-6,14,22,24,27H,7H2,1-3H3
InChIKey
FSVADHRKHABVDE-UHFFFAOYSA-N
Synonyms
57847-75-3; NSC248611; 7-Deoxysteffimycinone; STEFFIMYCINONEDEOXY,7-; SCHEMBL16227269; DTXSID50330349; 2,5,7-trihydroxy-3,9-dimethoxy-2-methyl-3,4-dihydrotetracene-1,6,11-trione; NSC-248611
CAS 57847-75-3
PubChem CID 429120
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Naphthacenes
        • Subclass: Tetracenequinones
          • Direct Parent: Tetracenequinones

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: 398.4 ALogp: 2.0
HBD: 3 HBA: 8
Rotatable Bonds: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 130.0 Aromatic Rings: 4
Heavy Atoms: 29 QED Weighted: 0.597

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.348 MDCK Permeability: 0.00000653
Pgp-inhibitor: 0.051 Pgp-substrate: 0.017
Human Intestinal Absorption (HIA): 0.431 20% Bioavailability (F20%): 0.006
30% Bioavailability (F30%): 0.055

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.005 Plasma Protein Binding (PPB): 93.87%
Volume Distribution (VD): 0.649 Fu: 16.21%

ADMET: Metabolism

CYP1A2-inhibitor: 0.792 CYP1A2-substrate: 0.954
CYP2C19-inhibitor: 0.028 CYP2C19-substrate: 0.108
CYP2C9-inhibitor: 0.385 CYP2C9-substrate: 0.47
CYP2D6-inhibitor: 0.034 CYP2D6-substrate: 0.193
CYP3A4-inhibitor: 0.209 CYP3A4-substrate: 0.21

ADMET: Excretion

Clearance (CL): 3.82 Half-life (T1/2): 0.624

ADMET: Toxicity

hERG Blockers: 0.005 Human Hepatotoxicity (H-HT): 0.277
Drug-inuced Liver Injury (DILI): 0.958 AMES Toxicity: 0.535
Rat Oral Acute Toxicity: 0.039 Maximum Recommended Daily Dose: 0.844
Skin Sensitization: 0.774 Carcinogencity: 0.082
Eye Corrosion: 0.003 Eye Irritation: 0.434
Respiratory Toxicity: 0.213
*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
ENC005543 0.750 D01XWG 0.321
ENC005542 0.736 D07VLY 0.305
ENC000966 0.593 D0C9XJ 0.305
ENC003228 0.589 D07MGA 0.287
ENC005280 0.558 D01XDL 0.285
ENC005540 0.541 D0N1FS 0.280
ENC001932 0.540 D06GCK 0.278
ENC000362 0.534 D0T5XN 0.273
ENC004539 0.529 D0T8EH 0.269
ENC000336 0.522 D08NQZ 0.266
*Note: the compound similarity was calculated by RDKIT.