NPs Basic Information

Name
(-)-(3R)-mellein methyl ether
Molecular Formula C11H12O3
IUPAC Name*
8-methoxy-3-methyl-3,4-dihydroisochromen-1-one
SMILES
COc1cccc2c1C(=O)OC(C)C2
InChI
InChI=1S/C11H12O3/c1-7-6-8-4-3-5-9(13-2)10(8)11(12)14-7/h3-5,7H,6H2,1-2H3/t7-/m1/s1
InChIKey
AYIDXPPINFIJKW-SSDOTTSWSA-N
Synonyms
NA
CAS NA
PubChem CID NA
ChEMBL ID NA
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
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: 192.21 ALogp: 1.8
HBD: 0 HBA: 3
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 35.5 Aromatic Rings: 2
Heavy Atoms: 14 QED Weighted: 0.641

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.488 MDCK Permeability: 0.00002730
Pgp-inhibitor: 0.006 Pgp-substrate: 0
Human Intestinal Absorption (HIA): 0.003 20% Bioavailability (F20%): 0.004
30% Bioavailability (F30%): 0.047

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.486 Plasma Protein Binding (PPB): 79.47%
Volume Distribution (VD): 0.716 Fu: 9.84%

ADMET: Metabolism

CYP1A2-inhibitor: 0.944 CYP1A2-substrate: 0.84
CYP2C19-inhibitor: 0.646 CYP2C19-substrate: 0.702
CYP2C9-inhibitor: 0.161 CYP2C9-substrate: 0.864
CYP2D6-inhibitor: 0.278 CYP2D6-substrate: 0.873
CYP3A4-inhibitor: 0.334 CYP3A4-substrate: 0.252

ADMET: Excretion

Clearance (CL): 11.038 Half-life (T1/2): 0.562

ADMET: Toxicity

hERG Blockers: 0.019 Human Hepatotoxicity (H-HT): 0.235
Drug-inuced Liver Injury (DILI): 0.699 AMES Toxicity: 0.178
Rat Oral Acute Toxicity: 0.026 Maximum Recommended Daily Dose: 0.074
Skin Sensitization: 0.543 Carcinogencity: 0.838
Eye Corrosion: 0.062 Eye Irritation: 0.915
Respiratory Toxicity: 0.12
*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
ENC000971 1.000 D07MGA 0.299
ENC004851 1.000 D0L1WV 0.294
ENC004819 1.000 D0X5KF 0.291
ENC006131 1.000 D08CCE 0.286
ENC006132 1.000 D03SKD 0.284
ENC006071 0.773 D0L1JW 0.280
ENC003769 0.718 D0E9CD 0.278
ENC003974 0.718 D03DIG 0.275
ENC003686 0.718 D09SSC 0.272
ENC004850 0.718 D0R9VR 0.269
*Note: the compound similarity was calculated by RDKIT.