Natural Product: ENC003837

NPs Basic Information

Download MOL File
Name
(E)-3-[(6S,7S)-6-(2,4-dihydroxy-6-methylbenzoyl)oxy-7-hydroxy-7-methyl-8-oxo-5,6-dihydro-1H-isochromen-3-yl]prop-2-enoic acid
Molecular Formula C21H20O9
IUPAC Name*
(E)-3-[(6S,7S)-6-(2,4-dihydroxy-6-methylbenzoyl)oxy-7-hydroxy-7-methyl-8-oxo-5,6-dihydro-1H-isochromen-3-yl]prop-2-enoic acid
SMILES
CC1=CC(=CC(=C1C(=O)O[C@H]2CC3=C(COC(=C3)/C=C/C(=O)O)C(=O)[C@@]2(C)O)O)O
InChI
InChI=1S/C21H20O9/c1-10-5-12(22)8-15(23)18(10)20(27)30-16-7-11-6-13(3-4-17(24)25)29-9-14(11)19(26)21(16,2)28/h3-6,8,16,22-23,28H,7,9H2,1-2H3,(H,24,25)/b4-3+/t16-,21-/m0/s1
InChIKey
JIHUSDLTKANHNQ-HXOPIXBZSA-N
Synonyms
NA
CAS NA
PubChem CID 139589650
ChEMBL ID NA
*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: -5.609 MDCK Permeability: 0.00001670
Pgp-inhibitor: 0 Pgp-substrate: 0.979
Human Intestinal Absorption (HIA): 0.319 20% Bioavailability (F20%): 0.993
30% Bioavailability (F30%): 0.993

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.194 Plasma Protein Binding (PPB): 84.74%
Volume Distribution (VD): 0.279 Fu: 6.54%

ADMET: Metabolism

CYP1A2-inhibitor: 0.404 CYP1A2-substrate: 0.108
CYP2C19-inhibitor: 0.059 CYP2C19-substrate: 0.044
CYP2C9-inhibitor: 0.411 CYP2C9-substrate: 0.878
CYP2D6-inhibitor: 0.438 CYP2D6-substrate: 0.112
CYP3A4-inhibitor: 0.593 CYP3A4-substrate: 0.128

ADMET: Excretion

Clearance (CL): 6.254 Half-life (T1/2): 0.861

ADMET: Toxicity

hERG Blockers: 0.005 Human Hepatotoxicity (H-HT): 0.881
Drug-inuced Liver Injury (DILI): 0.956 AMES Toxicity: 0.156
Rat Oral Acute Toxicity: 0.234 Maximum Recommended Daily Dose: 0.963
Skin Sensitization: 0.813 Carcinogencity: 0.864
Eye Corrosion: 0.061 Eye Irritation: 0.866
Respiratory Toxicity: 0.817
*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
ENC002726 0.826 D07MGA 0.268
ENC002211 0.818 D0V9EN 0.261
ENC002132 0.787 D08NQZ 0.250
ENC003304 0.780 D0KN2M 0.247
ENC003640 0.636 D0J2NK 0.237
ENC002131 0.633 D0R6RC 0.237
ENC003449 0.577 D08LTU 0.235
ENC003838 0.577 D04AIT 0.230
ENC003839 0.577 D0Y5RZ 0.229
ENC005503 0.570 D02GAC 0.227
*Note: the compound similarity was calculated by RDKIT.