Natural Product: ENC002669

NPs Basic Information

Download MOL File
Name
4,8-Dihydroxy-6-methoxy-3-methyl-3,4-dihydro-1h-isochromen-1-one
Molecular Formula C11H12O5
IUPAC Name*
4,8-dihydroxy-6-methoxy-3-methyl-3,4-dihydroisochromen-1-one
SMILES
CC1C(C2=C(C(=CC(=C2)OC)O)C(=O)O1)O
InChI
InChI=1S/C11H12O5/c1-5-10(13)7-3-6(15-2)4-8(12)9(7)11(14)16-5/h3-5,10,12-13H,1-2H3
InChIKey
MJPSOCVCUXUXLP-UHFFFAOYSA-N
Synonyms
4,8-dihydroxy-6-methoxy-3-methyl-3,4-dihydro-1h-isochromen-1-one; 4,8-dihydroxy-6-methoxy-3-methyl-3,4-dihydroisochromen-1-one; CHEBI:181516; NCGC00380609-02!4,8-dihydroxy-6-methoxy-3-methyl-3,4-dihydroisochromen-1-one; 1362126-00-8
CAS NA
PubChem CID 45359158
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Benzopyrans
        • Subclass: 2-benzopyrans
          • Direct Parent: 2-benzopyrans

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: 224.21 ALogp: 1.3
HBD: 2 HBA: 5
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 76.0 Aromatic Rings: 2
Heavy Atoms: 16 QED Weighted: 0.705

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.839 MDCK Permeability: 0.00000796
Pgp-inhibitor: 0.001 Pgp-substrate: 0.052
Human Intestinal Absorption (HIA): 0.011 20% Bioavailability (F20%): 0.004
30% Bioavailability (F30%): 0.313

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.771 Plasma Protein Binding (PPB): 74.35%
Volume Distribution (VD): 0.746 Fu: 18.60%

ADMET: Metabolism

CYP1A2-inhibitor: 0.215 CYP1A2-substrate: 0.663
CYP2C19-inhibitor: 0.067 CYP2C19-substrate: 0.832
CYP2C9-inhibitor: 0.045 CYP2C9-substrate: 0.713
CYP2D6-inhibitor: 0.025 CYP2D6-substrate: 0.55
CYP3A4-inhibitor: 0.031 CYP3A4-substrate: 0.281

ADMET: Excretion

Clearance (CL): 4.55 Half-life (T1/2): 0.806

ADMET: Toxicity

hERG Blockers: 0.016 Human Hepatotoxicity (H-HT): 0.088
Drug-inuced Liver Injury (DILI): 0.45 AMES Toxicity: 0.652
Rat Oral Acute Toxicity: 0.08 Maximum Recommended Daily Dose: 0.312
Skin Sensitization: 0.136 Carcinogencity: 0.035
Eye Corrosion: 0.004 Eye Irritation: 0.304
Respiratory Toxicity: 0.847
*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
ENC006047 0.593 D07MGA 0.300
ENC000757 0.585 D0L1JW 0.242
ENC004991 0.574 D0S5CH 0.239
ENC005556 0.569 D0I9HF 0.238
ENC006046 0.561 D0E9CD 0.237
ENC001992 0.558 D0AZ8C 0.237
ENC002022 0.558 D0DJ1B 0.233
ENC003003 0.558 D06GCK 0.231
ENC002629 0.558 D04UTT 0.222
ENC003296 0.558 D0D4HN 0.219
*Note: the compound similarity was calculated by RDKIT.