NPs Basic Information

Name
(3R,4S)-3,4,8-trihydroxy-3,4-dihydronaphthalen-1(2H)-one
Molecular Formula C10H10O4
IUPAC Name*
3,4,8-trihydroxy-3,4-dihydro-2H-naphthalen-1-one
SMILES
O=C1CC(O)C(O)c2cccc(O)c21
InChI
InChI=1S/C10H10O4/c11-6-3-1-2-5-9(6)7(12)4-8(13)10(5)14/h1-3,8,10-11,13-14H,4H2/t8-,10+/m1/s1
InChIKey
HPIFRXWPEZBFHJ-SCZZXKLOSA-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: 194.19 ALogp: 0.4
HBD: 3 HBA: 4
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 77.8 Aromatic Rings: 2
Heavy Atoms: 14 QED Weighted: 0.57

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.995 MDCK Permeability: 0.00000755
Pgp-inhibitor: 0.001 Pgp-substrate: 0.005
Human Intestinal Absorption (HIA): 0.573 20% Bioavailability (F20%): 0.486
30% Bioavailability (F30%): 0.984

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.74 Plasma Protein Binding (PPB): 45.51%
Volume Distribution (VD): 1.207 Fu: 59.34%

ADMET: Metabolism

CYP1A2-inhibitor: 0.115 CYP1A2-substrate: 0.115
CYP2C19-inhibitor: 0.041 CYP2C19-substrate: 0.204
CYP2C9-inhibitor: 0.015 CYP2C9-substrate: 0.749
CYP2D6-inhibitor: 0.025 CYP2D6-substrate: 0.319
CYP3A4-inhibitor: 0.021 CYP3A4-substrate: 0.169

ADMET: Excretion

Clearance (CL): 8.188 Half-life (T1/2): 0.54

ADMET: Toxicity

hERG Blockers: 0.015 Human Hepatotoxicity (H-HT): 0.047
Drug-inuced Liver Injury (DILI): 0.508 AMES Toxicity: 0.43
Rat Oral Acute Toxicity: 0.682 Maximum Recommended Daily Dose: 0.018
Skin Sensitization: 0.239 Carcinogencity: 0.327
Eye Corrosion: 0.003 Eye Irritation: 0.586
Respiratory Toxicity: 0.333
*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
ENC005841 1.000 D07MGA 0.286
ENC003969 1.000 D07HBX 0.275
ENC004394 1.000 D0S0LZ 0.271
ENC005842 1.000 D05SHK 0.256
ENC003459 0.667 D0H6QU 0.250
ENC004795 0.667 D08NQZ 0.245
ENC005240 0.592 D0H1AR 0.245
ENC002342 0.529 D0Z1FX 0.244
ENC005713 0.472 D04QZD 0.243
ENC005721 0.444 D01WJL 0.241
*Note: the compound similarity was calculated by RDKIT.