NPs Basic Information

Name
6-hydroxymellin
Molecular Formula C10H10O4
IUPAC Name*
6,8-dihydroxy-3-methyl-3,4-dihydroisochromen-1-one
SMILES
CC1Cc2cc(O)cc(O)c2C(=O)O1
InChI
InChI=1S/C10H10O4/c1-5-2-6-3-7(11)4-8(12)9(6)10(13)14-5/h3-5,11-12H,2H2,1H3/t5-/m0/s1
InChIKey
DHLPMLVSBRRUGA-YFKPBYRVSA-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: Benzenoids
      • Class: Benzene and substituted d
        • Subclass: Benzoic acids and derivat
          • Direct Parent: Hydroxybenzoic acid deriv

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: 194.19 ALogp: 1.2
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: 0.616

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.688 MDCK Permeability: 0.00001540
Pgp-inhibitor: 0.001 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.008 20% Bioavailability (F20%): 0.009
30% Bioavailability (F30%): 0.863

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.189 Plasma Protein Binding (PPB): 86.52%
Volume Distribution (VD): 0.733 Fu: 10.00%

ADMET: Metabolism

CYP1A2-inhibitor: 0.926 CYP1A2-substrate: 0.259
CYP2C19-inhibitor: 0.117 CYP2C19-substrate: 0.067
CYP2C9-inhibitor: 0.104 CYP2C9-substrate: 0.875
CYP2D6-inhibitor: 0.793 CYP2D6-substrate: 0.532
CYP3A4-inhibitor: 0.325 CYP3A4-substrate: 0.148

ADMET: Excretion

Clearance (CL): 15.889 Half-life (T1/2): 0.864

ADMET: Toxicity

hERG Blockers: 0.012 Human Hepatotoxicity (H-HT): 0.12
Drug-inuced Liver Injury (DILI): 0.734 AMES Toxicity: 0.041
Rat Oral Acute Toxicity: 0.045 Maximum Recommended Daily Dose: 0.556
Skin Sensitization: 0.395 Carcinogencity: 0.101
Eye Corrosion: 0.057 Eye Irritation: 0.933
Respiratory Toxicity: 0.387
*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
ENC002604 1.000 D07MGA 0.375
ENC005246 1.000 D07EXH 0.265
ENC002255 0.672 D04AIT 0.263
ENC001022 0.621 D0K8KX 0.256
ENC004711 0.542 D02NSF 0.250
ENC002149 0.532 D04JHN 0.241
ENC005206 0.514 D0H6QU 0.234
ENC000867 0.514 D07AHW 0.232
ENC005408 0.514 D0AZ8C 0.225
ENC005092 0.514 D0S5CH 0.221
*Note: the compound similarity was calculated by RDKIT.