NPs Basic Information

Name
Pestalactone A
Molecular Formula C14H16O6
IUPAC Name*
10,12-dihydroxy-6-methoxy-6,11-dimethyl-3,7-dioxatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-trien-2-one
SMILES
COC1(C)OCc2c(O)c(C)c(O)c3c2C1COC3=O
InChI
InChI=1S/C14H16O6/c1-6-11(15)7-4-20-14(2,18-3)8-5-19-13(17)10(9(7)8)12(6)16/h8,15-16H,4-5H2,1-3H3/t8-,14+/m0/s1
InChIKey
FSMNGTHENZUVDR-RMLUDKJBSA-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: 280.28 ALogp: 1.6
HBD: 2 HBA: 6
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 85.2 Aromatic Rings: 3
Heavy Atoms: 20 QED Weighted: 0.766

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.789 MDCK Permeability: 0.00001090
Pgp-inhibitor: 0.006 Pgp-substrate: 0.078
Human Intestinal Absorption (HIA): 0.039 20% Bioavailability (F20%): 0.039
30% Bioavailability (F30%): 0.569

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.478 Plasma Protein Binding (PPB): 93.14%
Volume Distribution (VD): 1.279 Fu: 4.86%

ADMET: Metabolism

CYP1A2-inhibitor: 0.13 CYP1A2-substrate: 0.885
CYP2C19-inhibitor: 0.023 CYP2C19-substrate: 0.743
CYP2C9-inhibitor: 0.05 CYP2C9-substrate: 0.553
CYP2D6-inhibitor: 0.021 CYP2D6-substrate: 0.224
CYP3A4-inhibitor: 0.086 CYP3A4-substrate: 0.338

ADMET: Excretion

Clearance (CL): 11.207 Half-life (T1/2): 0.637

ADMET: Toxicity

hERG Blockers: 0.009 Human Hepatotoxicity (H-HT): 0.134
Drug-inuced Liver Injury (DILI): 0.607 AMES Toxicity: 0.67
Rat Oral Acute Toxicity: 0.265 Maximum Recommended Daily Dose: 0.035
Skin Sensitization: 0.854 Carcinogencity: 0.618
Eye Corrosion: 0.003 Eye Irritation: 0.48
Respiratory Toxicity: 0.342
*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
ENC005332 0.662 D04FBR 0.259
ENC003029 0.468 D06XZW 0.217
ENC005913 0.446 D01XWG 0.217
ENC004362 0.446 D07MGA 0.211
ENC002722 0.446 D0J4IX 0.208
ENC004504 0.446 D01XDL 0.206
ENC003148 0.429 D0WY9N 0.203
ENC003354 0.424 D07VLY 0.203
ENC001919 0.424 D0C9XJ 0.203
ENC002233 0.420 D04TDQ 0.198
*Note: the compound similarity was calculated by RDKIT.