Natural Product: ENC001632

NPs Basic Information

Download MOL File
Name
Diaporthin
Molecular Formula C13H14O5
IUPAC Name*
8-hydroxy-3-[(2S)-2-hydroxypropyl]-6-methoxyisochromen-1-one
SMILES
C[C@@H](CC1=CC2=CC(=CC(=C2C(=O)O1)O)OC)O
InChI
InChI=1S/C13H14O5/c1-7(14)3-10-5-8-4-9(17-2)6-11(15)12(8)13(16)18-10/h4-7,14-15H,3H2,1-2H3/t7-/m0/s1
InChIKey
ORLHWDAVUBPRKN-ZETCQYMHSA-N
Synonyms
Diaporthin; 10532-39-5; 348G93MX9Z; (S)-8-Hydroxy-3-(2-hydroxypropyl)-6-methoxy-1H-2-benzopyran-1-one; UNII-348G93MX9Z; CHEMBL4163739; DTXSID60909444; 8-hydroxy-3-[(2S)-2-hydroxypropyl]-6-methoxyisochromen-1-one; Isocoumarin, 8-hydroxy-3-(2-hydroxypropyl)-6-methoxy-, (+)-; 1H-2-Benzopyran-1-one, 8-hydroxy-3-(2-hydroxypropyl)-6-methoxy-, (S)-; Q27256349; 8-Hydroxy-3-(2-hydroxypropyl)-6-methoxy-1H-2-benzopyran-1-one; 8-HYDROXY-3-(2-HYDROXY-PROPYL)-6-METHOXY-ISOCHROMEN-1-ONE, (+)-; 8-HYDROXY-3-(2-HYDROXY-PROPYL)-6-METHOXY-ISOCHROMEN-1-ONE, (S)-; NCGC00384779-01!8-hydroxy-3-[(2S)-2-hydroxypropyl]-6-methoxyisochromen-1-one; 6512-79-4
CAS 10532-39-5
PubChem CID 5323561
ChEMBL ID CHEMBL4163739
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Phenylpropanoids and poly
      • Class: Isocoumarins and derivati
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Isocoumarins and derivati

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: 250.25 ALogp: 2.1
HBD: 2 HBA: 5
Rotatable Bonds: 3 Lipinski's rule of five: Accepted
Polar Surface Area: 76.0 Aromatic Rings: 2
Heavy Atoms: 18 QED Weighted: 0.87

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.865 MDCK Permeability: 0.00001570
Pgp-inhibitor: 0.002 Pgp-substrate: 0.859
Human Intestinal Absorption (HIA): 0.011 20% Bioavailability (F20%): 0.012
30% Bioavailability (F30%): 0.989

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.199 Plasma Protein Binding (PPB): 82.58%
Volume Distribution (VD): 0.907 Fu: 17.70%

ADMET: Metabolism

CYP1A2-inhibitor: 0.971 CYP1A2-substrate: 0.913
CYP2C19-inhibitor: 0.347 CYP2C19-substrate: 0.413
CYP2C9-inhibitor: 0.481 CYP2C9-substrate: 0.937
CYP2D6-inhibitor: 0.181 CYP2D6-substrate: 0.828
CYP3A4-inhibitor: 0.111 CYP3A4-substrate: 0.192

ADMET: Excretion

Clearance (CL): 10.521 Half-life (T1/2): 0.619

ADMET: Toxicity

hERG Blockers: 0.044 Human Hepatotoxicity (H-HT): 0.369
Drug-inuced Liver Injury (DILI): 0.614 AMES Toxicity: 0.092
Rat Oral Acute Toxicity: 0.048 Maximum Recommended Daily Dose: 0.645
Skin Sensitization: 0.649 Carcinogencity: 0.058
Eye Corrosion: 0.071 Eye Irritation: 0.8
Respiratory Toxicity: 0.104
*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
ENC005211 1.000 D0DJ1B 0.297
ENC002072 0.772 D06GCK 0.283
ENC001634 0.746 D0Q1IT 0.280
ENC004556 0.727 D0D1DI 0.280
ENC001569 0.727 D04KJO 0.280
ENC002113 0.667 D0T1LK 0.272
ENC003380 0.625 D04UTT 0.270
ENC003541 0.617 D07MGA 0.264
ENC005162 0.613 D05CKR 0.260
ENC005394 0.585 D04AIT 0.259
*Note: the compound similarity was calculated by RDKIT.