Natural Product: ENC001111

NPs Basic Information

Download MOL File
Name
3-Butanoyl-1,8-dihydroxy-2-methylphenanthrene-9,10-dione
Molecular Formula C19H16O5
IUPAC Name*
3-butanoyl-1,8-dihydroxy-2-methylphenanthrene-9,10-dione
SMILES
CCCC(=O)C1=C(C(=C2C(=C1)C3=C(C(=CC=C3)O)C(=O)C2=O)O)C
InChI
InChI=1S/C19H16O5/c1-3-5-13(20)11-8-12-10-6-4-7-14(21)15(10)18(23)19(24)16(12)17(22)9(11)2/h4,6-8,21-22H,3,5H2,1-2H3
InChIKey
YJQYHFMKGAVKDP-UHFFFAOYSA-N
Synonyms
Murayaquinone; Sch-68631; 3-Butanoyl-1,8-dihydroxy-2-methylphenanthrene-9,10-dione; 100843-91-2; CHEMBL179197; Sch68631; SCHEMBL16010694; DTXSID501043648; BDBM50158807; PKF118-744; SF-2418; Q43871312; 3-butanoyl-1,8-dihydroxy-2-methyl-phenanthrene-9,10-dione; 3-Butyryl-1,8-dihydroxy-2-methyl-phenanthrene-9,10-dione; 3-butyryl-1,8-dihydroxy-2-methylphenanthrene-9,10-dione
CAS 100843-91-2
PubChem CID 482190
ChEMBL ID CHEMBL179197
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Phenanthrenes and derivat
        • Subclass: Phenanthraquinones
          • Direct Parent: Phenanthraquinones

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: 324.3 ALogp: 3.9
HBD: 2 HBA: 5
Rotatable Bonds: 3 Lipinski's rule of five: Accepted
Polar Surface Area: 91.7 Aromatic Rings: 3
Heavy Atoms: 24 QED Weighted: 0.653

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.135 MDCK Permeability: 0.00001030
Pgp-inhibitor: 0.004 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.095 20% Bioavailability (F20%): 0.019
30% Bioavailability (F30%): 0.975

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.004 Plasma Protein Binding (PPB): 97.92%
Volume Distribution (VD): 0.423 Fu: 5.17%

ADMET: Metabolism

CYP1A2-inhibitor: 0.941 CYP1A2-substrate: 0.608
CYP2C19-inhibitor: 0.117 CYP2C19-substrate: 0.063
CYP2C9-inhibitor: 0.692 CYP2C9-substrate: 0.631
CYP2D6-inhibitor: 0.549 CYP2D6-substrate: 0.269
CYP3A4-inhibitor: 0.139 CYP3A4-substrate: 0.091

ADMET: Excretion

Clearance (CL): 5.291 Half-life (T1/2): 0.755

ADMET: Toxicity

hERG Blockers: 0.008 Human Hepatotoxicity (H-HT): 0.24
Drug-inuced Liver Injury (DILI): 0.937 AMES Toxicity: 0.765
Rat Oral Acute Toxicity: 0.359 Maximum Recommended Daily Dose: 0.936
Skin Sensitization: 0.951 Carcinogencity: 0.731
Eye Corrosion: 0.01 Eye Irritation: 0.947
Respiratory Toxicity: 0.764
*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
ENC005572 0.568 D0N1FS 0.340
ENC004413 0.561 D0H1AR 0.319
ENC005573 0.516 D01XDL 0.304
ENC000337 0.500 D07VLY 0.286
ENC004888 0.438 D0H2ZW 0.286
ENC000571 0.438 D0C9XJ 0.286
ENC000087 0.438 D08NQZ 0.284
ENC005571 0.436 D0S0LZ 0.284
ENC005279 0.435 D01XWG 0.282
ENC005280 0.421 D0J2NK 0.280
*Note: the compound similarity was calculated by RDKIT.