Natural Product: ENC001542

NPs Basic Information

Download MOL File
Name
3,4-Dehydro-6-hydroxymellein
Molecular Formula C10H8O4
IUPAC Name*
6,8-dihydroxy-3-methylisochromen-1-one
SMILES
CC1=CC2=CC(=CC(=C2C(=O)O1)O)O
InChI
InChI=1S/C10H8O4/c1-5-2-6-3-7(11)4-8(12)9(6)10(13)14-5/h2-4,11-12H,1H3
InChIKey
OHHKDUWFPNAEHQ-UHFFFAOYSA-N
Synonyms
3,4-Dehydro-6-hydroxymellein; 1204-37-1; 6,8-dihydroxy-3-methylisochromen-1-one; 1H-2-benzopyran-1-one, 6,8-dihydroxy-3-methyl-; 6,8-dihydroxy-3-methylisocoumarin; CHEBI:1369; CHEMBL559789; C03830; 6,8-Dihydroxy-3-methyl-1H-2-benzopyran-1-one; 6,8-dihydroxy-3-methyl-isochromen-1-one; 6,8-dihydroxy-3-methyl-1H-isochromen-1-one; AC1NQXBQ; Saccharonol A; SureCN1520526; MEGxm0_000264; SCHEMBL1520526; ACon1_002418; DTXSID50415064; ZINC6522158; BDBM50485548; NCGC00169867-01; BRD-K15024928-001-01-5; Q27105447; 6,8-Dihydroxy-3-methylisocoumarin, >=95% (LC/MS-UV)
CAS 1204-37-1
PubChem CID 5280627
ChEMBL ID CHEMBL559789
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Phenylpropanoids and poly
      • Class: Isocoumarins and derivati
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Isocoumarins and derivati

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: 192.17 ALogp: 2.1
HBD: 2 HBA: 4
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 66.8 Aromatic Rings: 2
Heavy Atoms: 14 QED Weighted: 0.67

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.76 MDCK Permeability: 0.00001120
Pgp-inhibitor: 0 Pgp-substrate: 0.992
Human Intestinal Absorption (HIA): 0.009 20% Bioavailability (F20%): 0.801
30% Bioavailability (F30%): 0.997

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.063 Plasma Protein Binding (PPB): 87.28%
Volume Distribution (VD): 0.627 Fu: 15.61%

ADMET: Metabolism

CYP1A2-inhibitor: 0.972 CYP1A2-substrate: 0.808
CYP2C19-inhibitor: 0.179 CYP2C19-substrate: 0.063
CYP2C9-inhibitor: 0.291 CYP2C9-substrate: 0.93
CYP2D6-inhibitor: 0.451 CYP2D6-substrate: 0.609
CYP3A4-inhibitor: 0.144 CYP3A4-substrate: 0.141

ADMET: Excretion

Clearance (CL): 9.641 Half-life (T1/2): 0.828

ADMET: Toxicity

hERG Blockers: 0.024 Human Hepatotoxicity (H-HT): 0.098
Drug-inuced Liver Injury (DILI): 0.85 AMES Toxicity: 0.095
Rat Oral Acute Toxicity: 0.097 Maximum Recommended Daily Dose: 0.796
Skin Sensitization: 0.894 Carcinogencity: 0.053
Eye Corrosion: 0.821 Eye Irritation: 0.977
Respiratory Toxicity: 0.304
*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
ENC004676 1.000 D04AIT 0.371
ENC005370 1.000 D0K8KX 0.361
ENC001951 0.681 D0FA2O 0.349
ENC002113 0.681 D07MGA 0.320
ENC002933 0.653 D07EXH 0.319
ENC004556 0.647 D06GCK 0.274
ENC001569 0.647 D0G4KG 0.264
ENC005393 0.579 D0Y7PG 0.260
ENC002509 0.561 D02UFG 0.258
ENC001940 0.560 D0M8RC 0.250
*Note: the compound similarity was calculated by RDKIT.