Natural Product: ENC004838

NPs Basic Information

Download MOL File
Name
pestalotinone A
Molecular Formula C22H24Cl2O6
IUPAC Name*
(3,5-dichloro-2-hydroxy-6-methoxy-4-methylphenyl)-[3,5-dihydroxy-2-(methoxymethyl)-6-(3-methylbut-2-enyl)phenyl]methanone
SMILES
COCc1c(O)cc(O)c(CC=C(C)C)c1C(=O)c1c(O)c(Cl)c(C)c(Cl)c1OC
InChI
InChI=1S/C22H24Cl2O6/c1-10(2)6-7-12-14(25)8-15(26)13(9-29-4)16(12)20(27)17-21(28)18(23)11(3)19(24)22(17)30-5/h6,8,25-26,28H,7,9H2,1-5H3
InChIKey
QJWUXCMAGUBMPD-UHFFFAOYSA-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: Benzenoids
      • Class: Benzene and substituted d
        • Subclass: Benzophenones
          • Direct Parent: Benzophenones

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: 455.33 ALogp: 5.3
HBD: 3 HBA: 6
Rotatable Bonds: 7 Lipinski's rule of five: Rejected
Polar Surface Area: 96.2 Aromatic Rings: 2
Heavy Atoms: 30 QED Weighted: 0.373

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.015 MDCK Permeability: 0.00001630
Pgp-inhibitor: 0.164 Pgp-substrate: 0.002
Human Intestinal Absorption (HIA): 0.05 20% Bioavailability (F20%): 0.01
30% Bioavailability (F30%): 0.004

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.007 Plasma Protein Binding (PPB): 100.92%
Volume Distribution (VD): 0.252 Fu: 1.61%

ADMET: Metabolism

CYP1A2-inhibitor: 0.652 CYP1A2-substrate: 0.963
CYP2C19-inhibitor: 0.224 CYP2C19-substrate: 0.256
CYP2C9-inhibitor: 0.86 CYP2C9-substrate: 0.763
CYP2D6-inhibitor: 0.31 CYP2D6-substrate: 0.303
CYP3A4-inhibitor: 0.183 CYP3A4-substrate: 0.296

ADMET: Excretion

Clearance (CL): 6.354 Half-life (T1/2): 0.151

ADMET: Toxicity

hERG Blockers: 0.033 Human Hepatotoxicity (H-HT): 0.403
Drug-inuced Liver Injury (DILI): 0.95 AMES Toxicity: 0.508
Rat Oral Acute Toxicity: 0.38 Maximum Recommended Daily Dose: 0.904
Skin Sensitization: 0.87 Carcinogencity: 0.537
Eye Corrosion: 0.003 Eye Irritation: 0.91
Respiratory Toxicity: 0.475
*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.