Natural Product: ENC003448

NPs Basic Information

Download MOL File
Name
3-[(6R,7R)-6-(2,4-dihydroxy-6-methylbenzoyl)oxy-7-methyl-8-oxo-1,5,6,7-tetrahydroisochromen-3-yl]propanoic acid
Molecular Formula C21H22O8
IUPAC Name*
3-[(6R,7R)-6-(2,4-dihydroxy-6-methylbenzoyl)oxy-7-methyl-8-oxo-1,5,6,7-tetrahydroisochromen-3-yl]propanoic acid
SMILES
C[C@@H]1[C@@H](CC2=C(C1=O)COC(=C2)CCC(=O)O)OC(=O)C3=C(C=C(C=C3C)O)O
InChI
InChI=1S/C21H22O8/c1-10-5-13(22)8-16(23)19(10)21(27)29-17-7-12-6-14(3-4-18(24)25)28-9-15(12)20(26)11(17)2/h5-6,8,11,17,22-23H,3-4,7,9H2,1-2H3,(H,24,25)/t11-,17-/m1/s1
InChIKey
WNHGHSZOVRSLLA-PIGZYNQJSA-N
Synonyms
J3.616.322D
CAS NA
PubChem CID 132992078
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: 402.4 ALogp: 2.3
HBD: 3 HBA: 8
Rotatable Bonds: 6 Lipinski's rule of five: Accepted
Polar Surface Area: 130.0 Aromatic Rings: 3
Heavy Atoms: 29 QED Weighted: 0.639

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.633 MDCK Permeability: 0.00001370
Pgp-inhibitor: 0 Pgp-substrate: 0.052
Human Intestinal Absorption (HIA): 0.047 20% Bioavailability (F20%): 0.044
30% Bioavailability (F30%): 0.014

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.013 Plasma Protein Binding (PPB): 96.45%
Volume Distribution (VD): 0.282 Fu: 2.59%

ADMET: Metabolism

CYP1A2-inhibitor: 0.138 CYP1A2-substrate: 0.075
CYP2C19-inhibitor: 0.067 CYP2C19-substrate: 0.054
CYP2C9-inhibitor: 0.261 CYP2C9-substrate: 0.96
CYP2D6-inhibitor: 0.097 CYP2D6-substrate: 0.164
CYP3A4-inhibitor: 0.328 CYP3A4-substrate: 0.195

ADMET: Excretion

Clearance (CL): 10.076 Half-life (T1/2): 0.921

ADMET: Toxicity

hERG Blockers: 0.041 Human Hepatotoxicity (H-HT): 0.759
Drug-inuced Liver Injury (DILI): 0.96 AMES Toxicity: 0.017
Rat Oral Acute Toxicity: 0.247 Maximum Recommended Daily Dose: 0.927
Skin Sensitization: 0.584 Carcinogencity: 0.614
Eye Corrosion: 0.026 Eye Irritation: 0.218
Respiratory Toxicity: 0.402
*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
ENC003837 0.538 D07MGA 0.273
ENC003304 0.509 D06FVX 0.246
ENC002132 0.509 D0S0LZ 0.226
ENC002726 0.505 D0O1UZ 0.224
ENC002211 0.505 D04AIT 0.223
ENC003839 0.500 D0H0SJ 0.223
ENC003449 0.500 D08LTU 0.221
ENC003838 0.500 D0O6KE 0.220
ENC002725 0.477 D0K8KX 0.219
ENC002131 0.477 D01KKQ 0.219
*Note: the compound similarity was calculated by RDKIT.