Natural Product: ENC003228

NPs Basic Information

Download MOL File
Name
2,4,5,7-Tetrahydroxy-9-methoxy-2-methyl-1,2,3,4-tetrahydronaphthacene-6,11-dione
Molecular Formula C20H18O7
IUPAC Name*
4,6,7,9-tetrahydroxy-2-methoxy-9-methyl-8,10-dihydro-7H-tetracene-5,12-dione
SMILES
CC1(CC(C2=C(C3=C(C=C2C1)C(=O)C4=C(C3=O)C(=CC(=C4)OC)O)O)O)O
InChI
InChI=1S/C20H18O7/c1-20(26)6-8-3-10-16(18(24)14(8)13(22)7-20)19(25)15-11(17(10)23)4-9(27-2)5-12(15)21/h3-5,13,21-22,24,26H,6-7H2,1-2H3
InChIKey
PFPVOQDOTFXBGN-UHFFFAOYSA-N
Synonyms
SCHEMBL17354694; 8-demethoxy-10-deoxysteffimycinone; 2,4,5,7-Tetrahydroxy-9-methoxy-2-methyl-1,2,3,4-tetrahydronaphthacene-6,11-dione
CAS NA
PubChem CID 102111462
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: 370.4 ALogp: 1.8
HBD: 4 HBA: 7
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 124.0 Aromatic Rings: 4
Heavy Atoms: 27 QED Weighted: 0.517

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.52 MDCK Permeability: 0.00000706
Pgp-inhibitor: 0.022 Pgp-substrate: 0.006
Human Intestinal Absorption (HIA): 0.865 20% Bioavailability (F20%): 0.051
30% Bioavailability (F30%): 0.982

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.003 Plasma Protein Binding (PPB): 94.32%
Volume Distribution (VD): 0.835 Fu: 11.97%

ADMET: Metabolism

CYP1A2-inhibitor: 0.824 CYP1A2-substrate: 0.789
CYP2C19-inhibitor: 0.047 CYP2C19-substrate: 0.061
CYP2C9-inhibitor: 0.533 CYP2C9-substrate: 0.622
CYP2D6-inhibitor: 0.16 CYP2D6-substrate: 0.212
CYP3A4-inhibitor: 0.125 CYP3A4-substrate: 0.072

ADMET: Excretion

Clearance (CL): 9.034 Half-life (T1/2): 0.585

ADMET: Toxicity

hERG Blockers: 0.019 Human Hepatotoxicity (H-HT): 0.095
Drug-inuced Liver Injury (DILI): 0.937 AMES Toxicity: 0.55
Rat Oral Acute Toxicity: 0.052 Maximum Recommended Daily Dose: 0.887
Skin Sensitization: 0.9 Carcinogencity: 0.039
Eye Corrosion: 0.003 Eye Irritation: 0.681
Respiratory Toxicity: 0.283
*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 0.674 D01XWG 0.354
ENC000966 0.630 D07VLY 0.346
ENC005541 0.627 D0C9XJ 0.346
ENC005542 0.622 D01XDL 0.336
ENC004539 0.606 D0T5XN 0.299
ENC001063 0.589 D0T8EH 0.294
ENC000362 0.566 D07MGA 0.288
ENC000336 0.553 D01UBX 0.282
ENC001497 0.547 D07IPB 0.279
ENC005076 0.542 D0N1FS 0.270
*Note: the compound similarity was calculated by RDKIT.