Natural Product: ENC002090

NPs Basic Information

Download MOL File
Name
Koninginin D
Molecular Formula C16H26O5
IUPAC Name*
(2S,4R,8R)-4,8-dihydroxy-2-[(1S)-1-hydroxyheptyl]-2,3,4,6,7,8-hexahydrochromen-5-one
SMILES
CCCCCC[C@@H]([C@@H]1C[C@H](C2=C(O1)[C@@H](CCC2=O)O)O)O
InChI
InChI=1S/C16H26O5/c1-2-3-4-5-6-10(17)14-9-13(20)15-11(18)7-8-12(19)16(15)21-14/h10,12-14,17,19-20H,2-9H2,1H3/t10-,12+,13+,14-/m0/s1
InChIKey
YSFPWLQJKYZZEG-ASEORRQLSA-N
Synonyms
Koninginin D; CHEMBL467402; SCHEMBL20203698; DTXSID901043583; 119903-56-9
CAS 119903-56-9
PubChem CID 10968536
ChEMBL ID CHEMBL467402
*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: 298.37 ALogp: 1.1
HBD: 3 HBA: 5
Rotatable Bonds: 6 Lipinski's rule of five: Accepted
Polar Surface Area: 87.0 Aromatic Rings: 2
Heavy Atoms: 21 QED Weighted: 0.653

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.706 MDCK Permeability: 0.00003050
Pgp-inhibitor: 0.853 Pgp-substrate: 0.933
Human Intestinal Absorption (HIA): 0.765 20% Bioavailability (F20%): 0.913
30% Bioavailability (F30%): 0.051

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.411 Plasma Protein Binding (PPB): 44.59%
Volume Distribution (VD): 1.241 Fu: 49.38%

ADMET: Metabolism

CYP1A2-inhibitor: 0.016 CYP1A2-substrate: 0.476
CYP2C19-inhibitor: 0.016 CYP2C19-substrate: 0.349
CYP2C9-inhibitor: 0.009 CYP2C9-substrate: 0.545
CYP2D6-inhibitor: 0.004 CYP2D6-substrate: 0.123
CYP3A4-inhibitor: 0.012 CYP3A4-substrate: 0.094

ADMET: Excretion

Clearance (CL): 12.781 Half-life (T1/2): 0.82

ADMET: Toxicity

hERG Blockers: 0.021 Human Hepatotoxicity (H-HT): 0.208
Drug-inuced Liver Injury (DILI): 0.094 AMES Toxicity: 0.027
Rat Oral Acute Toxicity: 0.878 Maximum Recommended Daily Dose: 0.122
Skin Sensitization: 0.096 Carcinogencity: 0.296
Eye Corrosion: 0.011 Eye Irritation: 0.082
Respiratory Toxicity: 0.048
*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.