Natural Product: ENC000757

NPs Basic Information

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Name
6-Methoxymellein
Molecular Formula C11H12O4
IUPAC Name*
(3R)-8-hydroxy-6-methoxy-3-methyl-3,4-dihydroisochromen-1-one
SMILES
C[C@@H]1CC2=C(C(=CC(=C2)OC)O)C(=O)O1
InChI
InChI=1S/C11H12O4/c1-6-3-7-4-8(14-2)5-9(12)10(7)11(13)15-6/h4-6,12H,3H2,1-2H3/t6-/m1/s1
InChIKey
AIFNAMVERSBWPS-ZCFIWIBFSA-N
Synonyms
6-Methoxymellein; 13410-15-6; (R)-6-methoxymellein; (R)-(-)-6-methoxymellein; CHEBI:2212; 424N0263W4; Isocoumarin, 3,4-dihydro-8-hydroxy-6-methoxy-3-methyl-, (R)-(-)-; (3R)-8-hydroxy-6-methoxy-3-methyl-3,4-dihydro-1H-isochromen-1-one; UNII-424N0263W4; (-)-6-Methoxymellein; (3R)-6-Methoxymellein; 8-Hydroxy-6-methoxy-3-methyl-3,4-dihydro-1H-isochromen-1-one #; CHEMBL449604; SCHEMBL2314134; DTXSID90928441; ZINC4095850; 1H-2-Benzopyran-1-one, 3,4-dihydro-8-hydroxy-6-methoxy-3-methyl-, (R)-; C02381
CAS 13410-15-6
PubChem CID 83412
ChEMBL ID CHEMBL449604
*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: 208.21 ALogp: 2.4
HBD: 1 HBA: 4
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 55.8 Aromatic Rings: 2
Heavy Atoms: 15 QED Weighted: 0.717

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.56 MDCK Permeability: 0.00002040
Pgp-inhibitor: 0.002 Pgp-substrate: 0
Human Intestinal Absorption (HIA): 0.005 20% Bioavailability (F20%): 0.003
30% Bioavailability (F30%): 0.196

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.52 Plasma Protein Binding (PPB): 92.66%
Volume Distribution (VD): 0.859 Fu: 5.66%

ADMET: Metabolism

CYP1A2-inhibitor: 0.975 CYP1A2-substrate: 0.85
CYP2C19-inhibitor: 0.625 CYP2C19-substrate: 0.37
CYP2C9-inhibitor: 0.385 CYP2C9-substrate: 0.903
CYP2D6-inhibitor: 0.807 CYP2D6-substrate: 0.803
CYP3A4-inhibitor: 0.471 CYP3A4-substrate: 0.15

ADMET: Excretion

Clearance (CL): 12.079 Half-life (T1/2): 0.5

ADMET: Toxicity

hERG Blockers: 0.015 Human Hepatotoxicity (H-HT): 0.217
Drug-inuced Liver Injury (DILI): 0.699 AMES Toxicity: 0.146
Rat Oral Acute Toxicity: 0.073 Maximum Recommended Daily Dose: 0.727
Skin Sensitization: 0.47 Carcinogencity: 0.665
Eye Corrosion: 0.036 Eye Irritation: 0.909
Respiratory Toxicity: 0.311
*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
ENC005248 0.681 D07MGA 0.325
ENC005249 0.681 D0S5CH 0.265
ENC000960 0.681 D0L1JW 0.247
ENC002387 0.673 D03SKD 0.247
ENC003935 0.615 D0C1SF 0.247
ENC005553 0.615 D0E9CD 0.246
ENC005005 0.587 D0J4IX 0.241
ENC002669 0.585 D0DJ1B 0.239
ENC005763 0.547 D0X5KF 0.238
ENC000584 0.540 D09PJX 0.235
*Note: the compound similarity was calculated by RDKIT.