Natural Product: ENC002784

NPs Basic Information

Download MOL File
Name
Furaquinocin I
Molecular Formula C22H24O8
IUPAC Name*
(E,5R)-5-hydroxy-5-[(2R,3S)-4-hydroxy-7-methoxy-2,3,8-trimethyl-6,9-dioxo-2H-benzo[g][1]benzofuran-3-yl]-2-methylpent-2-enoic acid
SMILES
C[C@@H]1[C@](C2=C(C=C3C(=C2O1)C(=O)C(=C(C3=O)OC)C)O)(C)[C@@H](C/C=C(\C)/C(=O)O)O
InChI
InChI=1S/C22H24O8/c1-9(21(27)28)6-7-14(24)22(4)11(3)30-20-15-12(8-13(23)16(20)22)18(26)19(29-5)10(2)17(15)25/h6,8,11,14,23-24H,7H2,1-5H3,(H,27,28)/b9-6+/t11-,14-,22-/m1/s1
InChIKey
JJZAZDAEVNRFGT-PILGHQHZSA-N
Synonyms
Furaquinocin I; DTXSID601043758; Q44212329; 1344118-45-1
CAS 1344118-45-1
PubChem CID 53387829
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Naphthofurans
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Naphthofurans

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: 416.4 ALogp: 2.5
HBD: 3 HBA: 8
Rotatable Bonds: 5 Lipinski's rule of five: Accepted
Polar Surface Area: 130.0 Aromatic Rings: 3
Heavy Atoms: 30 QED Weighted: 0.624

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.118 MDCK Permeability: 0.00001140
Pgp-inhibitor: 0.09 Pgp-substrate: 0.03
Human Intestinal Absorption (HIA): 0.021 20% Bioavailability (F20%): 0.008
30% Bioavailability (F30%): 0.021

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.149 Plasma Protein Binding (PPB): 86.26%
Volume Distribution (VD): 0.797 Fu: 8.09%

ADMET: Metabolism

CYP1A2-inhibitor: 0.342 CYP1A2-substrate: 0.819
CYP2C19-inhibitor: 0.101 CYP2C19-substrate: 0.076
CYP2C9-inhibitor: 0.439 CYP2C9-substrate: 0.505
CYP2D6-inhibitor: 0.629 CYP2D6-substrate: 0.094
CYP3A4-inhibitor: 0.191 CYP3A4-substrate: 0.179

ADMET: Excretion

Clearance (CL): 1.979 Half-life (T1/2): 0.652

ADMET: Toxicity

hERG Blockers: 0.009 Human Hepatotoxicity (H-HT): 0.05
Drug-inuced Liver Injury (DILI): 0.955 AMES Toxicity: 0.054
Rat Oral Acute Toxicity: 0.169 Maximum Recommended Daily Dose: 0.337
Skin Sensitization: 0.211 Carcinogencity: 0.052
Eye Corrosion: 0.003 Eye Irritation: 0.023
Respiratory Toxicity: 0.198
*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
ENC002104 0.821 D0B9EJ 0.256
ENC002147 0.814 D0WY9N 0.256
ENC005159 0.375 D01XWG 0.247
ENC005551 0.367 D0N1FS 0.246
ENC005156 0.361 D0Q0PR 0.245
ENC006089 0.354 D0T5XN 0.234
ENC003047 0.346 D07VLY 0.233
ENC003141 0.343 D0C9XJ 0.233
ENC003531 0.330 D0C1SF 0.231
ENC005197 0.318 D01XDL 0.229
*Note: the compound similarity was calculated by RDKIT.