NPs Basic Information

Name
(3S,8S)-5,7-dihydroxy-3-(1-hydroxyethyl)phthalide
Molecular Formula C10H10O5
IUPAC Name*
5,7-dihydroxy-3-(1-hydroxyethyl)-3H-2-benzofuran-1-one
SMILES
CC(O)C1OC(=O)c2c(O)cc(O)cc21
InChI
InChI=1S/C10H10O5/c1-4(11)9-6-2-5(12)3-7(13)8(6)10(14)15-9/h2-4,9,11-13H,1H3/t4-,9+/m0/s1
InChIKey
ZFBXVLSDSVZWMY-AJAUBTJJSA-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: 210.19 ALogp: 0.7
HBD: 3 HBA: 5
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 87.0 Aromatic Rings: 2
Heavy Atoms: 15 QED Weighted: 0.604

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.216 MDCK Permeability: 0.00000646
Pgp-inhibitor: 0 Pgp-substrate: 0.256
Human Intestinal Absorption (HIA): 0.019 20% Bioavailability (F20%): 0.068
30% Bioavailability (F30%): 0.882

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.021 Plasma Protein Binding (PPB): 89.96%
Volume Distribution (VD): 0.845 Fu: 16.48%

ADMET: Metabolism

CYP1A2-inhibitor: 0.568 CYP1A2-substrate: 0.144
CYP2C19-inhibitor: 0.025 CYP2C19-substrate: 0.06
CYP2C9-inhibitor: 0.152 CYP2C9-substrate: 0.705
CYP2D6-inhibitor: 0.048 CYP2D6-substrate: 0.225
CYP3A4-inhibitor: 0.026 CYP3A4-substrate: 0.068

ADMET: Excretion

Clearance (CL): 11.35 Half-life (T1/2): 0.898

ADMET: Toxicity

hERG Blockers: 0.003 Human Hepatotoxicity (H-HT): 0.201
Drug-inuced Liver Injury (DILI): 0.945 AMES Toxicity: 0.17
Rat Oral Acute Toxicity: 0.176 Maximum Recommended Daily Dose: 0.123
Skin Sensitization: 0.605 Carcinogencity: 0.092
Eye Corrosion: 0.008 Eye Irritation: 0.479
Respiratory Toxicity: 0.624
*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
ENC004561 1.000 D07MGA 0.347
ENC002496 0.640 D07AHW 0.340
ENC002497 0.640 D02UFG 0.290
ENC005906 0.640 D07EXH 0.280
ENC005533 0.592 D04AIT 0.273
ENC003188 0.538 D0K8KX 0.266
ENC005248 0.529 D0M8RC 0.262
ENC005249 0.529 D04PHC 0.250
ENC000960 0.529 D0I8FI 0.250
ENC003979 0.491 D04XEG 0.247
*Note: the compound similarity was calculated by RDKIT.