NPs Basic Information

Name
1RS 2SR, 4SR-1,2,3,4-tetrahydronaphthalene-1,2,4,5-tetrol
Molecular Formula C10H12O4
IUPAC Name*
1,2,3,4-tetrahydronaphthalene-1,2,4,5-tetrol
SMILES
Oc1cccc2c1C(O)CC(O)C2O
InChI
InChI=1S/C10H12O4/c11-6-3-1-2-5-9(6)7(12)4-8(13)10(5)14/h1-3,7-8,10-14H,4H2/t7-,8-,10+/m0/s1
InChIKey
GRSZSHKSGISVFX-OYNCUSHFSA-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: 196.2 ALogp: 0.2
HBD: 4 HBA: 4
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 80.9 Aromatic Rings: 2
Heavy Atoms: 14 QED Weighted: 0.49

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.13 MDCK Permeability: 0.00001890
Pgp-inhibitor: 0.001 Pgp-substrate: 0.046
Human Intestinal Absorption (HIA): 0.601 20% Bioavailability (F20%): 0.854
30% Bioavailability (F30%): 0.994

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.577 Plasma Protein Binding (PPB): 18.77%
Volume Distribution (VD): 3.281 Fu: 71.22%

ADMET: Metabolism

CYP1A2-inhibitor: 0.043 CYP1A2-substrate: 0.112
CYP2C19-inhibitor: 0.02 CYP2C19-substrate: 0.694
CYP2C9-inhibitor: 0.005 CYP2C9-substrate: 0.901
CYP2D6-inhibitor: 0.005 CYP2D6-substrate: 0.353
CYP3A4-inhibitor: 0.002 CYP3A4-substrate: 0.103

ADMET: Excretion

Clearance (CL): 4.868 Half-life (T1/2): 0.571

ADMET: Toxicity

hERG Blockers: 0.031 Human Hepatotoxicity (H-HT): 0.046
Drug-inuced Liver Injury (DILI): 0.036 AMES Toxicity: 0.148
Rat Oral Acute Toxicity: 0.633 Maximum Recommended Daily Dose: 0.219
Skin Sensitization: 0.734 Carcinogencity: 0.044
Eye Corrosion: 0.003 Eye Irritation: 0.226
Respiratory Toxicity: 0.161
*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
ENC005234 1.000 D0Z1FX 0.276
ENC004399 0.810 D07HBX 0.250
ENC004400 0.810 D0Z4EI 0.241
ENC004398 0.810 D05SHK 0.241
ENC002593 0.520 D06BQU 0.240
ENC004790 0.520 D0S0LZ 0.232
ENC005067 0.520 D07HZY 0.231
ENC005104 0.520 D07MOX 0.228
ENC003267 0.520 D0I3RO 0.222
ENC005843 0.520 D03DXN 0.221
*Note: the compound similarity was calculated by RDKIT.