Natural Product: ENC002726

NPs Basic Information

Download MOL File
Name
Comazaphilone D
Molecular Formula C21H22O7
IUPAC Name*
[(6R,7R)-7-hydroxy-7-methyl-8-oxo-3-[(E)-prop-1-enyl]-5,6-dihydro-1H-isochromen-6-yl] 2,4-dihydroxy-6-methylbenzoate
SMILES
C/C=C/C1=CC2=C(CO1)C(=O)[C@]([C@@H](C2)OC(=O)C3=C(C=C(C=C3C)O)O)(C)O
InChI
InChI=1S/C21H22O7/c1-4-5-14-7-12-8-17(21(3,26)19(24)15(12)10-27-14)28-20(25)18-11(2)6-13(22)9-16(18)23/h4-7,9,17,22-23,26H,8,10H2,1-3H3/b5-4+/t17-,21-/m1/s1
InChIKey
GIROBNCADSJPIJ-OQBWYENPSA-N
Synonyms
Comazaphilone D; CHEBI:70013; MLS005941364; CHEMBL1689198; SMR004614078; Q27138354; (6R,7R)-7-Hydroxy-7-methyl-8-oxo-3-[prop-1-en-1-yl]-5,6,7,8-tetrahydro-1H-isochromen-6-yl 2,4-dihydroxy-6-methylbenzoate; [(6R,7R)-7-hydroxy-7-methyl-8-oxo-3-[(E)-prop-1-enyl]-5,6-dihydro-1H-isochromen-6-yl] 2,4-dihydroxy-6-methyl-benzoate; rel-(6R,7R)-7-hydroxy-7-methyl-8-oxo-3-[(1E)-prop-1-en-1-yl]-5,6,7,8-tetrahydro-1H-isochromen-6-yl 2,4-dihydroxy-6-methylbenzoate
CAS NA
PubChem CID 51041753
ChEMBL ID CHEMBL1689198
*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: 386.4 ALogp: 2.6
HBD: 3 HBA: 7
Rotatable Bonds: 4 Lipinski's rule of five: Accepted
Polar Surface Area: 113.0 Aromatic Rings: 3
Heavy Atoms: 28 QED Weighted: 0.684

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.925 MDCK Permeability: 0.00001800
Pgp-inhibitor: 0.006 Pgp-substrate: 0.044
Human Intestinal Absorption (HIA): 0.019 20% Bioavailability (F20%): 0.782
30% Bioavailability (F30%): 0.24

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.022 Plasma Protein Binding (PPB): 94.97%
Volume Distribution (VD): 0.846 Fu: 3.18%

ADMET: Metabolism

CYP1A2-inhibitor: 0.968 CYP1A2-substrate: 0.509
CYP2C19-inhibitor: 0.596 CYP2C19-substrate: 0.067
CYP2C9-inhibitor: 0.739 CYP2C9-substrate: 0.876
CYP2D6-inhibitor: 0.953 CYP2D6-substrate: 0.324
CYP3A4-inhibitor: 0.839 CYP3A4-substrate: 0.209

ADMET: Excretion

Clearance (CL): 5.225 Half-life (T1/2): 0.843

ADMET: Toxicity

hERG Blockers: 0.01 Human Hepatotoxicity (H-HT): 0.402
Drug-inuced Liver Injury (DILI): 0.942 AMES Toxicity: 0.278
Rat Oral Acute Toxicity: 0.397 Maximum Recommended Daily Dose: 0.964
Skin Sensitization: 0.948 Carcinogencity: 0.866
Eye Corrosion: 0.003 Eye Irritation: 0.878
Respiratory Toxicity: 0.25
*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
ENC002211 0.845 D07MGA 0.280
ENC003837 0.826 D08NQZ 0.250
ENC002132 0.791 D0R6RC 0.237
ENC005503 0.652 D0J2NK 0.237
ENC002131 0.649 D08LTU 0.235
ENC003304 0.635 D04AIT 0.229
ENC002606 0.583 D02PMO 0.227
ENC003451 0.539 D0H0SJ 0.227
ENC003450 0.539 D02GAC 0.226
ENC003615 0.536 D05AFR 0.226
*Note: the compound similarity was calculated by RDKIT.