Natural Product: ENC005042

NPs Basic Information

Download MOL File
Name
Chrysoalide B
Molecular Formula C11H12O5
IUPAC Name*
4-hydroxy-3,7-dimethoxy-3-methyl-2-benzofuran-1-one
SMILES
COc1ccc(O)c2c1C(=O)OC2(C)OC
InChI
InChI=1S/C11H12O5/c1-11(15-3)9-6(12)4-5-7(14-2)8(9)10(13)16-11/h4-5,12H,1-3H3/t11-/m1/s1
InChIKey
MLEREYQOIYVIHN-LLVKDONJSA-N
Synonyms
NA
CAS NA
PubChem CID NA
ChEMBL ID NA
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Benzofurans
        • Subclass: Benzofuranones
          • Direct Parent: Benzofuranones

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: 224.21 ALogp: 1.4
HBD: 1 HBA: 5
Rotatable Bonds: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 65.0 Aromatic Rings: 2
Heavy Atoms: 16 QED Weighted: 0.777

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.578 MDCK Permeability: 0.00002340
Pgp-inhibitor: 0.008 Pgp-substrate: 0.002
Human Intestinal Absorption (HIA): 0.01 20% Bioavailability (F20%): 0.013
30% Bioavailability (F30%): 0.444

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.975 Plasma Protein Binding (PPB): 46.38%
Volume Distribution (VD): 0.881 Fu: 44.70%

ADMET: Metabolism

CYP1A2-inhibitor: 0.612 CYP1A2-substrate: 0.934
CYP2C19-inhibitor: 0.165 CYP2C19-substrate: 0.833
CYP2C9-inhibitor: 0.077 CYP2C9-substrate: 0.669
CYP2D6-inhibitor: 0.026 CYP2D6-substrate: 0.542
CYP3A4-inhibitor: 0.225 CYP3A4-substrate: 0.416

ADMET: Excretion

Clearance (CL): 8.47 Half-life (T1/2): 0.874

ADMET: Toxicity

hERG Blockers: 0.01 Human Hepatotoxicity (H-HT): 0.03
Drug-inuced Liver Injury (DILI): 0.723 AMES Toxicity: 0.81
Rat Oral Acute Toxicity: 0.147 Maximum Recommended Daily Dose: 0.046
Skin Sensitization: 0.214 Carcinogencity: 0.294
Eye Corrosion: 0.042 Eye Irritation: 0.636
Respiratory Toxicity: 0.219
*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.