NPs Basic Information

Name
(3R,4R)-3,4,8-trihydroxy-6-methoxy-3,4-dihydro-1(2H)-naphthalenone
Molecular Formula C11H12O5
IUPAC Name*
3,4,8-trihydroxy-6-methoxy-3,4-dihydro-2H-naphthalen-1-one
SMILES
COc1cc(O)c2c(c1)C(O)C(O)CC2=O
InChI
InChI=1S/C11H12O5/c1-16-5-2-6-10(7(12)3-5)8(13)4-9(14)11(6)15/h2-3,9,11-12,14-15H,4H2,1H3/t9-,11-/m1/s1
InChIKey
DMURDVUFGONEOC-MWLCHTKSSA-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: Tetralins
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Tetralins

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: 224.21 ALogp: 0.4
HBD: 3 HBA: 5
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 87.0 Aromatic Rings: 2
Heavy Atoms: 16 QED Weighted: 0.656

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.914 MDCK Permeability: 0.00000876
Pgp-inhibitor: 0.003 Pgp-substrate: 0.004
Human Intestinal Absorption (HIA): 0.776 20% Bioavailability (F20%): 0.872
30% Bioavailability (F30%): 0.989

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.06 Plasma Protein Binding (PPB): 80.68%
Volume Distribution (VD): 0.724 Fu: 16.16%

ADMET: Metabolism

CYP1A2-inhibitor: 0.152 CYP1A2-substrate: 0.284
CYP2C19-inhibitor: 0.021 CYP2C19-substrate: 0.081
CYP2C9-inhibitor: 0.041 CYP2C9-substrate: 0.275
CYP2D6-inhibitor: 0.036 CYP2D6-substrate: 0.198
CYP3A4-inhibitor: 0.044 CYP3A4-substrate: 0.197

ADMET: Excretion

Clearance (CL): 16.209 Half-life (T1/2): 0.896

ADMET: Toxicity

hERG Blockers: 0.022 Human Hepatotoxicity (H-HT): 0.084
Drug-inuced Liver Injury (DILI): 0.828 AMES Toxicity: 0.671
Rat Oral Acute Toxicity: 0.104 Maximum Recommended Daily Dose: 0.182
Skin Sensitization: 0.944 Carcinogencity: 0.242
Eye Corrosion: 0.007 Eye Irritation: 0.765
Respiratory Toxicity: 0.639
*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
ENC006046 0.745 D07MGA 0.351
ENC003216 0.694 D0I9HF 0.248
ENC005853 0.694 D0E9CD 0.237
ENC002936 0.694 D09PJX 0.230
ENC006107 0.694 D0AZ8C 0.226
ENC006045 0.649 D0DJ1B 0.216
ENC002669 0.593 D0Z1FX 0.214
ENC002782 0.569 D04UTT 0.210
ENC003267 0.558 D0D4HN 0.208
ENC002593 0.558 D02NSF 0.207
*Note: the compound similarity was calculated by RDKIT.