Natural Product: ENC004802

NPs Basic Information

Download MOL File
Name
methylberchemiaside
Molecular Formula C18H24O8
IUPAC Name*
4-[[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]methoxy]-8-hydroxy-3,4-dihydro-2H-naphthalen-1-one
SMILES
COC1C(CO)OC(COC2CCC(=O)c3c(O)cccc32)C(O)C1O
InChI
InChI=1S/C18H24O8/c1-24-18-13(7-19)26-14(16(22)17(18)23)8-25-12-6-5-11(21)15-9(12)3-2-4-10(15)20/h2-4,12-14,16-20,22-23H,5-8H2,1H3/t12-,13?,14?,16?,17?,18?/m1/s1
InChIKey
KQVUNHGBSKVOLQ-HKUAFEEUSA-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: C-glycosyl compounds

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: 368.38 ALogp: -0.1
HBD: 4 HBA: 8
Rotatable Bonds: 5 Lipinski's rule of five: Accepted
Polar Surface Area: 125.7 Aromatic Rings: 3
Heavy Atoms: 26 QED Weighted: 0.586

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.479 MDCK Permeability: 0.00011125
Pgp-inhibitor: 0.003 Pgp-substrate: 0.079
Human Intestinal Absorption (HIA): 0.958 20% Bioavailability (F20%): 0.362
30% Bioavailability (F30%): 0.98

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.593 Plasma Protein Binding (PPB): 27.14%
Volume Distribution (VD): 1.423 Fu: 62.07%

ADMET: Metabolism

CYP1A2-inhibitor: 0.01 CYP1A2-substrate: 0.086
CYP2C19-inhibitor: 0.014 CYP2C19-substrate: 0.377
CYP2C9-inhibitor: 0.004 CYP2C9-substrate: 0.282
CYP2D6-inhibitor: 0.006 CYP2D6-substrate: 0.244
CYP3A4-inhibitor: 0.013 CYP3A4-substrate: 0.139

ADMET: Excretion

Clearance (CL): 3.512 Half-life (T1/2): 0.236

ADMET: Toxicity

hERG Blockers: 0.032 Human Hepatotoxicity (H-HT): 0.151
Drug-inuced Liver Injury (DILI): 0.422 AMES Toxicity: 0.608
Rat Oral Acute Toxicity: 0.434 Maximum Recommended Daily Dose: 0.017
Skin Sensitization: 0.314 Carcinogencity: 0.339
Eye Corrosion: 0.003 Eye Irritation: 0.011
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.