NPs Basic Information

Name
3'-O-Methyldehydroisopenicillide
Molecular Formula C22H24O6
IUPAC Name*
6-hydroxy-1-methoxy-2-[(E)-3-methoxy-3-methylbut-1-enyl]-8-methyl-10H-benzo[b][1,5]benzodioxocin-12-one
SMILES
CC1=CC2=C(C(=C1)O)OC3=C(C(=C(C=C3)/C=C/C(C)(C)OC)OC)C(=O)OC2
InChI
InChI=1S/C22H24O6/c1-13-10-15-12-27-21(24)18-17(28-19(15)16(23)11-13)7-6-14(20(18)25-4)8-9-22(2,3)26-5/h6-11,23H,12H2,1-5H3/b9-8+
InChIKey
JZRZUVUPQOWUMF-CMDGGOBGSA-N
Synonyms
3'-O-Methyldehydroisopenicillide; CHEMBL2164948; 3-(3-Methoxy-3-methyl-1-butenyl)-4-methoxy-9-methyl-11-hydroxy-5H,7H-dibenzo[b,g][1,5]dioxocin-5-one
CAS NA
PubChem CID 9864866
ChEMBL ID CHEMBL2164948
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organic oxygen compounds
      • Class: Organooxygen compounds
        • Subclass: Ethers
          • Direct Parent: Diarylethers

ClassyFire Version 1.0
PMID:27867422

NPs Species Source

Endophyte IDEndophyte NameFamilyGenusTaxonomy IDGenBank IDClosest GenBank IDReference
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
Loading...
Endophyte IDEndophyte NameFamilyGenusTaxonomy IDGenBank IDClosest GenBank IDReference
Showing 0 to 0 of 0 entries

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 NameTarget IDTarget NameTarget TypeTarget OrganismTarget Organism IDPotency of BioactivityActivity TypeValueUnitEndophyte IDEndophyte 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
Bioactivity Name
Target ID
Target Name
Target Type
Target Organism
Target Organism ID
Potency of Bioactivity
Activity Type
Value
Unit
Endophyte ID
Endophyte Name
Loading...
Bioactivity NameTarget IDTarget NameTarget TypeTarget OrganismTarget Organism IDPotency of BioactivityActivity TypeValueUnitEndophyte IDEndophyte Name
Showing 0 to 0 of 0 entries

NPs Physi-Chem Properties

Molecular Weight: 384.4 ALogp: 3.7
HBD: 1 HBA: 6
Rotatable Bonds: 4 Lipinski's rule of five: Accepted
Polar Surface Area: 74.2 Aromatic Rings: 3
Heavy Atoms: 28 QED Weighted: 0.742

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.896 MDCK Permeability: 0.00001720
Pgp-inhibitor: 0.767 Pgp-substrate: 0.097
Human Intestinal Absorption (HIA): 0.049 20% Bioavailability (F20%): 0.003
30% Bioavailability (F30%): 0.046

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.115 Plasma Protein Binding (PPB): 97.98%
Volume Distribution (VD): 0.446 Fu: 4.78%

ADMET: Metabolism

CYP1A2-inhibitor: 0.915 CYP1A2-substrate: 0.869
CYP2C19-inhibitor: 0.923 CYP2C19-substrate: 0.504
CYP2C9-inhibitor: 0.755 CYP2C9-substrate: 0.917
CYP2D6-inhibitor: 0.766 CYP2D6-substrate: 0.892
CYP3A4-inhibitor: 0.697 CYP3A4-substrate: 0.755

ADMET: Excretion

Clearance (CL): 6.011 Half-life (T1/2): 0.466

ADMET: Toxicity

hERG Blockers: 0.043 Human Hepatotoxicity (H-HT): 0.029
Drug-inuced Liver Injury (DILI): 0.233 AMES Toxicity: 0.523
Rat Oral Acute Toxicity: 0.55 Maximum Recommended Daily Dose: 0.663
Skin Sensitization: 0.64 Carcinogencity: 0.927
Eye Corrosion: 0.003 Eye Irritation: 0.666
Respiratory Toxicity: 0.549
*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

*Note: the compound similarity was calculated by RDKIT.