Natural Product: ENC001927

NPs Basic Information

Download MOL File
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

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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

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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.