Natural Product: ENC004787

NPs Basic Information

Download MOL File
Name
4-O-α-D-ribofuranose-3-hydroxymethyl-2-pentylphenol
Molecular Formula C17H26O7
IUPAC Name*
2-[4-hydroxy-2-(hydroxymethyl)-3-pentylphenoxy]-5-(hydroxymethyl)oxolane-3,4-diol
SMILES
CCCCCc1c(O)ccc(OC2OC(CO)C(O)C2O)c1CO
InChI
InChI=1S/C17H26O7/c1-2-3-4-5-10-11(8-18)13(7-6-12(10)20)23-17-16(22)15(21)14(9-19)24-17/h6-7,14-22H,2-5,8-9H2,1H3/t14-,15-,16-,17+/m1/s1
InChIKey
TZXGSVBWQVSZOZ-VQHPVUNQSA-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: Organic oxygen compounds
      • Class: Organooxygen compounds
        • Subclass: Carbohydrates and carbohy
          • Direct Parent: Phenolic glycosides

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: 342.39 ALogp: 0.4
HBD: 5 HBA: 7
Rotatable Bonds: 8 Lipinski's rule of five: Accepted
Polar Surface Area: 119.6 Aromatic Rings: 2
Heavy Atoms: 24 QED Weighted: 0.444

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.437 MDCK Permeability: 0.00007510
Pgp-inhibitor: 0.001 Pgp-substrate: 0.078
Human Intestinal Absorption (HIA): 0.844 20% Bioavailability (F20%): 0.094
30% Bioavailability (F30%): 0.966

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.411 Plasma Protein Binding (PPB): 60.10%
Volume Distribution (VD): 0.769 Fu: 37.91%

ADMET: Metabolism

CYP1A2-inhibitor: 0.046 CYP1A2-substrate: 0.081
CYP2C19-inhibitor: 0.013 CYP2C19-substrate: 0.169
CYP2C9-inhibitor: 0.001 CYP2C9-substrate: 0.44
CYP2D6-inhibitor: 0.019 CYP2D6-substrate: 0.37
CYP3A4-inhibitor: 0.006 CYP3A4-substrate: 0.055

ADMET: Excretion

Clearance (CL): 4.374 Half-life (T1/2): 0.88

ADMET: Toxicity

hERG Blockers: 0.017 Human Hepatotoxicity (H-HT): 0.022
Drug-inuced Liver Injury (DILI): 0.045 AMES Toxicity: 0.601
Rat Oral Acute Toxicity: 0.274 Maximum Recommended Daily Dose: 0.003
Skin Sensitization: 0.135 Carcinogencity: 0.184
Eye Corrosion: 0.003 Eye Irritation: 0.014
Respiratory Toxicity: 0.041
*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.