NPs Basic Information

Name
Cladosporol J
Molecular Formula C20H18O5
IUPAC Name*
(4R)-4,5-dihydroxy-8-[(1S)-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-1-yl]-3,4-dihydro-2H-naphthalen-1-one
SMILES
C1CC(=O)C2=C([C@@H]1C3=C4C(=O)CC[C@H](C4=C(C=C3)O)O)C=CC=C2O
InChI
InChI=1S/C20H18O5/c21-13-3-1-2-11-10(4-6-14(22)18(11)13)12-5-7-16(24)20-17(25)9-8-15(23)19(12)20/h1-3,5,7,10,17,21,24-25H,4,6,8-9H2/t10-,17-/m1/s1
InChIKey
BXGHBKTYAIAELJ-BMLIUANNSA-N
Synonyms
Cladosporol J; CHEMBL4449426
CAS NA
PubChem CID 139591407
ChEMBL ID CHEMBL4449426
*Note: the IUPAC Name was collected from PubChem.
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: 338.4 ALogp: 2.3
HBD: 3 HBA: 5
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 94.8 Aromatic Rings: 4
Heavy Atoms: 25 QED Weighted: 0.731

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.825 MDCK Permeability: 0.00001210
Pgp-inhibitor: 0.002 Pgp-substrate: 0.011
Human Intestinal Absorption (HIA): 0.027 20% Bioavailability (F20%): 0.161
30% Bioavailability (F30%): 0.037

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.023 Plasma Protein Binding (PPB): 98.93%
Volume Distribution (VD): 0.382 Fu: 1.47%

ADMET: Metabolism

CYP1A2-inhibitor: 0.905 CYP1A2-substrate: 0.94
CYP2C19-inhibitor: 0.306 CYP2C19-substrate: 0.066
CYP2C9-inhibitor: 0.76 CYP2C9-substrate: 0.945
CYP2D6-inhibitor: 0.467 CYP2D6-substrate: 0.649
CYP3A4-inhibitor: 0.441 CYP3A4-substrate: 0.442

ADMET: Excretion

Clearance (CL): 13.982 Half-life (T1/2): 0.681

ADMET: Toxicity

hERG Blockers: 0.028 Human Hepatotoxicity (H-HT): 0.222
Drug-inuced Liver Injury (DILI): 0.205 AMES Toxicity: 0.742
Rat Oral Acute Toxicity: 0.522 Maximum Recommended Daily Dose: 0.914
Skin Sensitization: 0.932 Carcinogencity: 0.669
Eye Corrosion: 0.004 Eye Irritation: 0.731
Respiratory Toxicity: 0.394
*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
ENC002122 1.000 D0H6QU 0.323
ENC003960 0.892 D0R6BI 0.290
ENC003957 0.810 D06ZEE 0.286
ENC003958 0.810 D0S0LZ 0.283
ENC003959 0.707 D07MGA 0.272
ENC002856 0.522 D0H1AR 0.262
ENC002360 0.522 D08NQZ 0.262
ENC002855 0.490 D0J2NK 0.258
ENC002854 0.475 D04AIT 0.255
ENC002252 0.472 D01XDL 0.254
*Note: the compound similarity was calculated by RDKIT.