Natural Product: ENC002309

NPs Basic Information

Download MOL File
Name
5-Methylmellein
Molecular Formula C11H12O3
IUPAC Name*
(3R)-8-hydroxy-3,5-dimethyl-3,4-dihydroisochromen-1-one
SMILES
C[C@@H]1CC2=C(C=CC(=C2C(=O)O1)O)C
InChI
InChI=1S/C11H12O3/c1-6-3-4-9(12)10-8(6)5-7(2)14-11(10)13/h3-4,7,12H,5H2,1-2H3/t7-/m1/s1
InChIKey
YETSBBYQOFXYGV-SSDOTTSWSA-N
Synonyms
5-Methylmellein; 7734-92-1; Mellein, 5-methyl-; (-)-5-Methylmellein; (3R)-5-Methylmellein; 461BW4X8WN; CHEMBL461985; (3R)-8-hydroxy-3,5-dimethyl-3,4-dihydroisochromen-1-one; (R)-8-hydroxy-3,5-dimethylisochroman-1-one; 1H-2-Benzopyran-1-one, 3,4-dihydro-8-hydroxy-3,5-dimethyl-, (R)-; Isocoumarin, 3,4-dihydro-8-hydroxy-3,5-dimethyl-, (R)-; 1H-2-Benzopyran-1-one, 3,4-dihydro-8-hydroxy-3,5-dimethyl-, (3R)-; 5- Methylochracin; (?)-5-Methylmellein; UNII-461BW4X8WN; DTXSID50564248; BDBM50523994; ZINC13460742; EX-3307; F77577; Q27258884; (3R)-8-Hydroxy-3,5-dimethyl-3,4-dihydro-1H-2-benzopyran-1-one
CAS 7734-92-1
PubChem CID 14807789
ChEMBL ID CHEMBL461985
*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: 192.21 ALogp: 2.8
HBD: 1 HBA: 3
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 46.5 Aromatic Rings: 2
Heavy Atoms: 14 QED Weighted: 0.642

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.546 MDCK Permeability: 0.00002700
Pgp-inhibitor: 0.001 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.004 20% Bioavailability (F20%): 0.003
30% Bioavailability (F30%): 0.023

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.473 Plasma Protein Binding (PPB): 93.46%
Volume Distribution (VD): 0.746 Fu: 5.31%

ADMET: Metabolism

CYP1A2-inhibitor: 0.971 CYP1A2-substrate: 0.717
CYP2C19-inhibitor: 0.642 CYP2C19-substrate: 0.272
CYP2C9-inhibitor: 0.542 CYP2C9-substrate: 0.905
CYP2D6-inhibitor: 0.746 CYP2D6-substrate: 0.66
CYP3A4-inhibitor: 0.405 CYP3A4-substrate: 0.18

ADMET: Excretion

Clearance (CL): 12.658 Half-life (T1/2): 0.489

ADMET: Toxicity

hERG Blockers: 0.012 Human Hepatotoxicity (H-HT): 0.155
Drug-inuced Liver Injury (DILI): 0.513 AMES Toxicity: 0.331
Rat Oral Acute Toxicity: 0.11 Maximum Recommended Daily Dose: 0.285
Skin Sensitization: 0.731 Carcinogencity: 0.939
Eye Corrosion: 0.18 Eye Irritation: 0.963
Respiratory Toxicity: 0.334
*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
ENC005939 0.727 D04JHN 0.273
ENC001305 0.681 D07MGA 0.269
ENC002310 0.681 D02NSF 0.266
ENC004808 0.653 D0N0OU 0.255
ENC005940 0.653 D06GIP 0.241
ENC005941 0.647 D06XWB 0.239
ENC000584 0.574 D0H6QU 0.234
ENC000856 0.574 D0X3FX 0.233
ENC002082 0.574 D03YVO 0.231
ENC005567 0.560 D03SKD 0.226
*Note: the compound similarity was calculated by RDKIT.