Natural Product: ENC002725

NPs Basic Information

Download MOL File
Name
Comazaphilone A
Molecular Formula C22H26O7
IUPAC Name*
[(6R,7R)-6-hydroxy-7-methyl-8-oxo-3-propyl-5,6-dihydro-1H-isochromen-7-yl] 4-hydroxy-2-methoxy-6-methylbenzoate
SMILES
CCCC1=CC2=C(CO1)C(=O)[C@]([C@@H](C2)O)(C)OC(=O)C3=C(C=C(C=C3C)O)OC
InChI
InChI=1S/C22H26O7/c1-5-6-15-8-13-9-18(24)22(3,20(25)16(13)11-28-15)29-21(26)19-12(2)7-14(23)10-17(19)27-4/h7-8,10,18,23-24H,5-6,9,11H2,1-4H3/t18-,22-/m1/s1
InChIKey
BJMHMPAXPWFBRJ-XMSQKQJNSA-N
Synonyms
Comazaphilone A; CHEBI:70010; CHEMBL1689195; Q27138351; (6R,7R)-6-Hydroxy-7-methyl-8-oxo-3-propyl-5,6,7,8-tetrahydro-1H-isochromen-7-yl 4-hydroxy-2-methoxy-6-methylbenzoate; [(6R,7R)-6-hydroxy-7-methyl-8-oxo-3-propyl-5,6-dihydro-1H-isochromen-7-yl] 4-hydroxy-2-methoxy-6-methyl-benzoate; rel-(6R,7R)-6-hydroxy-7-methyl-8-oxo-3-propyl-5,6,7,8-tetrahydro-1H-isochromen-7-yl 4-hydroxy-2-methoxy-6-methylbenzoate
CAS NA
PubChem CID 51041529
ChEMBL ID CHEMBL1689195
*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: 2.5
HBD: 2 HBA: 7
Rotatable Bonds: 6 Lipinski's rule of five: Accepted
Polar Surface Area: 102.0 Aromatic Rings: 3
Heavy Atoms: 29 QED Weighted: 0.723

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.949 MDCK Permeability: 0.00002290
Pgp-inhibitor: 0.089 Pgp-substrate: 0.627
Human Intestinal Absorption (HIA): 0.156 20% Bioavailability (F20%): 0.955
30% Bioavailability (F30%): 0.517

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.937 Plasma Protein Binding (PPB): 89.77%
Volume Distribution (VD): 0.773 Fu: 6.62%

ADMET: Metabolism

CYP1A2-inhibitor: 0.791 CYP1A2-substrate: 0.445
CYP2C19-inhibitor: 0.483 CYP2C19-substrate: 0.753
CYP2C9-inhibitor: 0.656 CYP2C9-substrate: 0.501
CYP2D6-inhibitor: 0.484 CYP2D6-substrate: 0.217
CYP3A4-inhibitor: 0.909 CYP3A4-substrate: 0.596

ADMET: Excretion

Clearance (CL): 7.98 Half-life (T1/2): 0.711

ADMET: Toxicity

hERG Blockers: 0.351 Human Hepatotoxicity (H-HT): 0.771
Drug-inuced Liver Injury (DILI): 0.448 AMES Toxicity: 0.028
Rat Oral Acute Toxicity: 0.945 Maximum Recommended Daily Dose: 0.946
Skin Sensitization: 0.517 Carcinogencity: 0.304
Eye Corrosion: 0.003 Eye Irritation: 0.048
Respiratory Toxicity: 0.794
*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 0.596 D0C1SF 0.274
ENC003304 0.569 D07MGA 0.273
ENC003448 0.477 D04UTT 0.246
ENC002726 0.462 D0P1FO 0.243
ENC003615 0.462 D09DHY 0.242
ENC002211 0.450 D0F7CS 0.238
ENC002132 0.443 D0WY9N 0.237
ENC003837 0.429 D06FVX 0.236
ENC002461 0.366 D06GCK 0.233
ENC002576 0.362 D0D4HN 0.233
*Note: the compound similarity was calculated by RDKIT.