NPs Basic Information

Name
Pestaphthalide A
Molecular Formula C11H12O5
IUPAC Name*
(3S)-5,7-dihydroxy-3-[(1S)-1-hydroxyethyl]-6-methyl-3H-2-benzofuran-1-one
SMILES
CC1=C(C=C2[C@H](OC(=O)C2=C1O)[C@H](C)O)O
InChI
InChI=1S/C11H12O5/c1-4-7(13)3-6-8(9(4)14)11(15)16-10(6)5(2)12/h3,5,10,12-14H,1-2H3/t5-,10+/m0/s1
InChIKey
GRSVIXWYIHCOGF-XUOSJQGZSA-N
Synonyms
PESTAPHTHALIDE A; CHEMBL506432
CAS NA
PubChem CID 24850093
ChEMBL ID CHEMBL506432
*Note: the IUPAC Name was collected from PubChem.
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: 224.21 ALogp: 1.3
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: 0.628

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.13 MDCK Permeability: 0.00000577
Pgp-inhibitor: 0.001 Pgp-substrate: 0.65
Human Intestinal Absorption (HIA): 0.018 20% Bioavailability (F20%): 0.014
30% Bioavailability (F30%): 0.02

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.021 Plasma Protein Binding (PPB): 93.72%
Volume Distribution (VD): 0.832 Fu: 11.07%

ADMET: Metabolism

CYP1A2-inhibitor: 0.704 CYP1A2-substrate: 0.334
CYP2C19-inhibitor: 0.02 CYP2C19-substrate: 0.087
CYP2C9-inhibitor: 0.144 CYP2C9-substrate: 0.384
CYP2D6-inhibitor: 0.046 CYP2D6-substrate: 0.181
CYP3A4-inhibitor: 0.025 CYP3A4-substrate: 0.078

ADMET: Excretion

Clearance (CL): 12.662 Half-life (T1/2): 0.875

ADMET: Toxicity

hERG Blockers: 0.004 Human Hepatotoxicity (H-HT): 0.172
Drug-inuced Liver Injury (DILI): 0.916 AMES Toxicity: 0.213
Rat Oral Acute Toxicity: 0.181 Maximum Recommended Daily Dose: 0.442
Skin Sensitization: 0.73 Carcinogencity: 0.434
Eye Corrosion: 0.007 Eye Irritation: 0.612
Respiratory Toxicity: 0.852
*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
ENC002497 1.000 D07AHW 0.327
ENC005906 1.000 D07MGA 0.256
ENC004991 0.647 D0I8FI 0.242
ENC004561 0.640 D08HUC 0.225
ENC004562 0.640 D06GIP 0.224
ENC005907 0.525 D02UFG 0.224
ENC005533 0.509 D04PHC 0.222
ENC003279 0.464 D0R6BI 0.217
ENC003979 0.450 D0Y7PG 0.215
ENC003541 0.429 D0N0OU 0.214
*Note: the compound similarity was calculated by RDKIT.