Natural Product: ENC003304

NPs Basic Information

Download MOL File
Name
Pinazaphilone A
Molecular Formula C21H20O9
IUPAC Name*
(E)-3-[(6R,7S)-7-(2,4-dihydroxy-6-methylbenzoyl)oxy-6-hydroxy-7-methyl-8-oxo-5,6-dihydro-1H-isochromen-3-yl]prop-2-enoic acid
SMILES
CC1=CC(=CC(=C1C(=O)O[C@]2([C@@H](CC3=C(C2=O)COC(=C3)/C=C/C(=O)O)O)C)O)O
InChI
InChI=1S/C21H20O9/c1-10-5-12(22)8-15(23)18(10)20(28)30-21(2)16(24)7-11-6-13(3-4-17(25)26)29-9-14(11)19(21)27/h3-6,8,16,22-24H,7,9H2,1-2H3,(H,25,26)/b4-3+/t16-,21+/m1/s1
InChIKey
QPTACLRMSGFDEE-DMDWLKPBSA-N
Synonyms
Pinazaphilone A; CHEMBL3593564; Pinophilin F; BDBM50104726; J3.501.542F
CAS NA
PubChem CID 122182011
ChEMBL ID CHEMBL3593564
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Azaphilones
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Azaphilones

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: 416.4 ALogp: 1.6
HBD: 4 HBA: 9
Rotatable Bonds: 5 Lipinski's rule of five: Accepted
Polar Surface Area: 151.0 Aromatic Rings: 3
Heavy Atoms: 30 QED Weighted: 0.427

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.644 MDCK Permeability: 0.00001060
Pgp-inhibitor: 0 Pgp-substrate: 0.862
Human Intestinal Absorption (HIA): 0.383 20% Bioavailability (F20%): 0.978
30% Bioavailability (F30%): 0.987

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.095 Plasma Protein Binding (PPB): 80.75%
Volume Distribution (VD): 0.414 Fu: 9.68%

ADMET: Metabolism

CYP1A2-inhibitor: 0.642 CYP1A2-substrate: 0.145
CYP2C19-inhibitor: 0.07 CYP2C19-substrate: 0.046
CYP2C9-inhibitor: 0.503 CYP2C9-substrate: 0.599
CYP2D6-inhibitor: 0.441 CYP2D6-substrate: 0.123
CYP3A4-inhibitor: 0.324 CYP3A4-substrate: 0.128

ADMET: Excretion

Clearance (CL): 5.241 Half-life (T1/2): 0.865

ADMET: Toxicity

hERG Blockers: 0.005 Human Hepatotoxicity (H-HT): 0.85
Drug-inuced Liver Injury (DILI): 0.976 AMES Toxicity: 0.185
Rat Oral Acute Toxicity: 0.24 Maximum Recommended Daily Dose: 0.949
Skin Sensitization: 0.919 Carcinogencity: 0.628
Eye Corrosion: 0.003 Eye Irritation: 0.153
Respiratory Toxicity: 0.319
*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
ENC002131 0.818 D07MGA 0.268
ENC003837 0.780 D0V9EN 0.261
ENC002726 0.635 D0KN2M 0.255
ENC002211 0.633 D08NQZ 0.231
ENC002132 0.615 D04AIT 0.230
ENC003640 0.573 D0J2NK 0.228
ENC003615 0.571 D08LTU 0.226
ENC002725 0.569 D0K8KX 0.226
ENC003448 0.509 D0R9WP 0.222
ENC002798 0.477 D0H1AR 0.222
*Note: the compound similarity was calculated by RDKIT.