Natural Product: ENC005029

NPs Basic Information

Download MOL File
Name
peniorcinol C
Molecular Formula C16H18O4
IUPAC Name*
5-[(4-hydroxy-2-methoxy-6-methylphenyl)methyl]-5-(hydroxymethyl)-4-methylidenecyclopent-2-en-1-one
SMILES
C=C1C=CC(=O)C1(CO)Cc1c(C)cc(O)cc1OC
InChI
InChI=1S/C16H18O4/c1-10-6-12(18)7-14(20-3)13(10)8-16(9-17)11(2)4-5-15(16)19/h4-7,17-18H,2,8-9H2,1,3H3/t16-/m0/s1
InChIKey
JJYLYPHXGDMRHB-INIZCTEOSA-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: Phenols
        • Subclass: Methoxyphenols
          • Direct Parent: Methoxyphenols

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: 274.32 ALogp: 1.9
HBD: 2 HBA: 4
Rotatable Bonds: 4 Lipinski's rule of five: Accepted
Polar Surface Area: 66.8 Aromatic Rings: 2
Heavy Atoms: 20 QED Weighted: 0.885

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.717 MDCK Permeability: 0.00002150
Pgp-inhibitor: 0.005 Pgp-substrate: 0.004
Human Intestinal Absorption (HIA): 0.006 20% Bioavailability (F20%): 0.002
30% Bioavailability (F30%): 0.001

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.082 Plasma Protein Binding (PPB): 88.00%
Volume Distribution (VD): 0.749 Fu: 13.80%

ADMET: Metabolism

CYP1A2-inhibitor: 0.416 CYP1A2-substrate: 0.833
CYP2C19-inhibitor: 0.192 CYP2C19-substrate: 0.846
CYP2C9-inhibitor: 0.122 CYP2C9-substrate: 0.81
CYP2D6-inhibitor: 0.066 CYP2D6-substrate: 0.773
CYP3A4-inhibitor: 0.16 CYP3A4-substrate: 0.637

ADMET: Excretion

Clearance (CL): 10.576 Half-life (T1/2): 0.855

ADMET: Toxicity

hERG Blockers: 0.003 Human Hepatotoxicity (H-HT): 0.271
Drug-inuced Liver Injury (DILI): 0.344 AMES Toxicity: 0.346
Rat Oral Acute Toxicity: 0.592 Maximum Recommended Daily Dose: 0.428
Skin Sensitization: 0.279 Carcinogencity: 0.852
Eye Corrosion: 0.005 Eye Irritation: 0.132
Respiratory Toxicity: 0.966
*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.