Natural Product: ENC002104

NPs Basic Information

Download MOL File
Name
Furaquinocin D
Molecular Formula C22H26O6
IUPAC Name*
(2R,3S)-4-hydroxy-3-[(1R)-1-hydroxy-4-methylpent-3-enyl]-7-methoxy-2,3,8-trimethyl-2H-benzo[g][1]benzofuran-6,9-dione
SMILES
C[C@@H]1[C@](C2=C(C=C3C(=C2O1)C(=O)C(=C(C3=O)OC)C)O)(C)[C@@H](CC=C(C)C)O
InChI
InChI=1S/C22H26O6/c1-10(2)7-8-15(24)22(5)12(4)28-21-16-13(9-14(23)17(21)22)19(26)20(27-6)11(3)18(16)25/h7,9,12,15,23-24H,8H2,1-6H3/t12-,15-,22-/m1/s1
InChIKey
HVPDKSONVUABMQ-AVKZDSLQSA-N
Synonyms
Furaquinocin D; Q44258402; (2R,3S)-4-hydroxy-3-[(1R)-1-hydroxy-4-methylpent-3-enyl]-7-methoxy-2,3,8-trimethyl-2H-benzo[g][1]benzofuran-6,9-dione
CAS NA
PubChem CID 11079568
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: 386.4 ALogp: 3.8
HBD: 2 HBA: 6
Rotatable Bonds: 4 Lipinski's rule of five: Accepted
Polar Surface Area: 93.1 Aromatic Rings: 3
Heavy Atoms: 28 QED Weighted: 0.754

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.841 MDCK Permeability: 0.00001400
Pgp-inhibitor: 0.904 Pgp-substrate: 0.437
Human Intestinal Absorption (HIA): 0.012 20% Bioavailability (F20%): 0.009
30% Bioavailability (F30%): 0.016

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.054 Plasma Protein Binding (PPB): 83.91%
Volume Distribution (VD): 0.988 Fu: 9.90%

ADMET: Metabolism

CYP1A2-inhibitor: 0.919 CYP1A2-substrate: 0.673
CYP2C19-inhibitor: 0.914 CYP2C19-substrate: 0.266
CYP2C9-inhibitor: 0.87 CYP2C9-substrate: 0.672
CYP2D6-inhibitor: 0.936 CYP2D6-substrate: 0.085
CYP3A4-inhibitor: 0.69 CYP3A4-substrate: 0.217

ADMET: Excretion

Clearance (CL): 10.25 Half-life (T1/2): 0.076

ADMET: Toxicity

hERG Blockers: 0.022 Human Hepatotoxicity (H-HT): 0.767
Drug-inuced Liver Injury (DILI): 0.126 AMES Toxicity: 0.093
Rat Oral Acute Toxicity: 0.704 Maximum Recommended Daily Dose: 0.771
Skin Sensitization: 0.29 Carcinogencity: 0.117
Eye Corrosion: 0.003 Eye Irritation: 0.057
Respiratory Toxicity: 0.67
*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
ENC002147 0.841 D0Q0PR 0.253
ENC002784 0.821 D0B9EJ 0.246
ENC005156 0.380 D0C1SF 0.241
ENC003047 0.378 D0WY9N 0.237
ENC005159 0.366 D01XWG 0.229
ENC005551 0.358 D0N1FS 0.225
ENC006089 0.358 D0FX2Q 0.218
ENC003531 0.347 D07VLY 0.216
ENC003141 0.333 D07MGA 0.216
ENC003962 0.333 D0C9XJ 0.216
*Note: the compound similarity was calculated by RDKIT.