Natural Product: ENC005865

NPs Basic Information

Download MOL File
Name
Prenylterphenyllin D
Molecular Formula C25H24O5
IUPAC Name*
2-(2,2-dimethylchromen-6-yl)-5-(4-hydroxyphenyl)-3,6-dimethoxyphenol
SMILES
COc1cc(-c2ccc(O)cc2)c(OC)c(O)c1-c1ccc2c(c1)C=CC(C)(C)O2
InChI
InChI=1S/C25H24O5/c1-25(2)12-11-16-13-17(7-10-20(16)30-25)22-21(28-3)14-19(24(29-4)23(22)27)15-5-8-18(26)9-6-15/h5-14,26-27H,1-4H3
InChIKey
SECVFRPHIBGJSV-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: Biphenyls and derivatives
          • Direct Parent: Biphenyls and derivatives

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: 404.46 ALogp: 5.6
HBD: 2 HBA: 5
Rotatable Bonds: 4 Lipinski's rule of five: Rejected
Polar Surface Area: 68.2 Aromatic Rings: 4
Heavy Atoms: 30 QED Weighted: 0.576

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.817 MDCK Permeability: 0.00001610
Pgp-inhibitor: 0.982 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.013 20% Bioavailability (F20%): 0.002
30% Bioavailability (F30%): 0.017

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.009 Plasma Protein Binding (PPB): 100.71%
Volume Distribution (VD): 0.551 Fu: 0.75%

ADMET: Metabolism

CYP1A2-inhibitor: 0.873 CYP1A2-substrate: 0.873
CYP2C19-inhibitor: 0.945 CYP2C19-substrate: 0.092
CYP2C9-inhibitor: 0.856 CYP2C9-substrate: 0.946
CYP2D6-inhibitor: 0.776 CYP2D6-substrate: 0.926
CYP3A4-inhibitor: 0.726 CYP3A4-substrate: 0.756

ADMET: Excretion

Clearance (CL): 4.073 Half-life (T1/2): 0.236

ADMET: Toxicity

hERG Blockers: 0.558 Human Hepatotoxicity (H-HT): 0.784
Drug-inuced Liver Injury (DILI): 0.631 AMES Toxicity: 0.052
Rat Oral Acute Toxicity: 0.094 Maximum Recommended Daily Dose: 0.302
Skin Sensitization: 0.206 Carcinogencity: 0.409
Eye Corrosion: 0.003 Eye Irritation: 0.035
Respiratory Toxicity: 0.614
*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.