Natural Product: ENC003450

NPs Basic Information

Download MOL File
Name
[(3R,6R,7R)-3,7-dihydroxy-3-(3-hydroxypropyl)-7-methyl-8-oxo-1,4,5,6-tetrahydroisochromen-6-yl] 2,4-dihydroxy-6-methylbenzoate
Molecular Formula C21H26O9
IUPAC Name*
[(3R,6R,7R)-3,7-dihydroxy-3-(3-hydroxypropyl)-7-methyl-8-oxo-1,4,5,6-tetrahydroisochromen-6-yl] 2,4-dihydroxy-6-methylbenzoate
SMILES
CC1=CC(=CC(=C1C(=O)O[C@@H]2CC3=C(CO[C@@](C3)(CCCO)O)C(=O)[C@]2(C)O)O)O
InChI
InChI=1S/C21H26O9/c1-11-6-13(23)8-15(24)17(11)19(26)30-16-7-12-9-21(28,4-3-5-22)29-10-14(12)18(25)20(16,2)27/h6,8,16,22-24,27-28H,3-5,7,9-10H2,1-2H3/t16-,20-,21-/m1/s1
InChIKey
NTGQTBBYTOAJAQ-MAODMQOUSA-N
Synonyms
Montagnuphilone E; CHEMBL4087913; J3.616.324K
CAS NA
PubChem CID 132992080
ChEMBL ID CHEMBL4087913
*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: 422.4 ALogp: 0.6
HBD: 5 HBA: 9
Rotatable Bonds: 6 Lipinski's rule of five: Accepted
Polar Surface Area: 154.0 Aromatic Rings: 3
Heavy Atoms: 30 QED Weighted: 0.441

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.778 MDCK Permeability: 0.00001290
Pgp-inhibitor: 0.003 Pgp-substrate: 0.996
Human Intestinal Absorption (HIA): 0.961 20% Bioavailability (F20%): 1
30% Bioavailability (F30%): 0.991

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.263 Plasma Protein Binding (PPB): 68.48%
Volume Distribution (VD): 1.364 Fu: 31.59%

ADMET: Metabolism

CYP1A2-inhibitor: 0.107 CYP1A2-substrate: 0.356
CYP2C19-inhibitor: 0.03 CYP2C19-substrate: 0.063
CYP2C9-inhibitor: 0.048 CYP2C9-substrate: 0.495
CYP2D6-inhibitor: 0.011 CYP2D6-substrate: 0.088
CYP3A4-inhibitor: 0.655 CYP3A4-substrate: 0.2

ADMET: Excretion

Clearance (CL): 8.494 Half-life (T1/2): 0.818

ADMET: Toxicity

hERG Blockers: 0.012 Human Hepatotoxicity (H-HT): 0.071
Drug-inuced Liver Injury (DILI): 0.936 AMES Toxicity: 0.07
Rat Oral Acute Toxicity: 0.693 Maximum Recommended Daily Dose: 0.054
Skin Sensitization: 0.047 Carcinogencity: 0.782
Eye Corrosion: 0.003 Eye Irritation: 0.052
Respiratory Toxicity: 0.754
*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
ENC003451 1.000 D02GAC 0.254
ENC003449 0.822 D08NQZ 0.250
ENC003838 0.822 D0R6RC 0.246
ENC005503 0.602 D07MGA 0.246
ENC002211 0.569 D05AFR 0.243
ENC002726 0.539 D0J2NK 0.237
ENC003837 0.528 D04VEJ 0.233
ENC002132 0.500 D07VLY 0.222
ENC002131 0.441 D0C9XJ 0.222
ENC003224 0.434 D0L7AS 0.220
*Note: the compound similarity was calculated by RDKIT.