Natural Product: ENC003975

NPs Basic Information

Download MOL File
Name
Koninginin R
Molecular Formula C18H28O6
IUPAC Name*
[(2S,4R,8R)-8-hydroxy-2-[(1S)-1-hydroxyheptyl]-5-oxo-2,3,4,6,7,8-hexahydrochromen-4-yl] acetate
SMILES
CCCCCC[C@@H]([C@@H]1C[C@H](C2=C(O1)[C@@H](CCC2=O)O)OC(=O)C)O
InChI
InChI=1S/C18H28O6/c1-3-4-5-6-7-12(20)15-10-16(23-11(2)19)17-13(21)8-9-14(22)18(17)24-15/h12,14-16,20,22H,3-10H2,1-2H3/t12-,14+,15-,16+/m0/s1
InChIKey
GXYWRLQZWPUUNP-DRPJVOAASA-N
Synonyms
Koninginin R
CAS NA
PubChem CID 139591611
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Benzopyrans
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Benzopyrans

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: 340.4 ALogp: 1.7
HBD: 2 HBA: 6
Rotatable Bonds: 8 Lipinski's rule of five: Accepted
Polar Surface Area: 93.1 Aromatic Rings: 2
Heavy Atoms: 24 QED Weighted: 0.547

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.658 MDCK Permeability: 0.00002880
Pgp-inhibitor: 0.887 Pgp-substrate: 0.176
Human Intestinal Absorption (HIA): 0.618 20% Bioavailability (F20%): 0.846
30% Bioavailability (F30%): 0.196

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.369 Plasma Protein Binding (PPB): 52.38%
Volume Distribution (VD): 0.782 Fu: 46.89%

ADMET: Metabolism

CYP1A2-inhibitor: 0.016 CYP1A2-substrate: 0.096
CYP2C19-inhibitor: 0.015 CYP2C19-substrate: 0.409
CYP2C9-inhibitor: 0.015 CYP2C9-substrate: 0.459
CYP2D6-inhibitor: 0.011 CYP2D6-substrate: 0.134
CYP3A4-inhibitor: 0.082 CYP3A4-substrate: 0.206

ADMET: Excretion

Clearance (CL): 10.236 Half-life (T1/2): 0.899

ADMET: Toxicity

hERG Blockers: 0.014 Human Hepatotoxicity (H-HT): 0.278
Drug-inuced Liver Injury (DILI): 0.306 AMES Toxicity: 0.022
Rat Oral Acute Toxicity: 0.892 Maximum Recommended Daily Dose: 0.28
Skin Sensitization: 0.119 Carcinogencity: 0.641
Eye Corrosion: 0.017 Eye Irritation: 0.096
Respiratory Toxicity: 0.025
*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.