Natural Product: ENC003134

NPs Basic Information

Download MOL File
Name
Koninginin F
Molecular Formula C16H26O5
IUPAC Name*
(2S,4R,6R)-4,6-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)CC[C@H](C2=O)O)O)O
InChI
InChI=1S/C16H26O5/c1-2-3-4-5-6-10(17)14-9-12(19)15-13(21-14)8-7-11(18)16(15)20/h10-12,14,17-19H,2-9H2,1H3/t10-,11+,12+,14-/m0/s1
InChIKey
VDWUDWIMDQFXBP-SFTQSGBHSA-N
Synonyms
Koninginin F
CAS NA
PubChem CID 101103433
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: 298.37 ALogp: 1.6
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: -4.743 MDCK Permeability: 0.00003060
Pgp-inhibitor: 0.861 Pgp-substrate: 0.922
Human Intestinal Absorption (HIA): 0.305 20% Bioavailability (F20%): 0.915
30% Bioavailability (F30%): 0.042

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.398 Plasma Protein Binding (PPB): 42.48%
Volume Distribution (VD): 1.828 Fu: 51.74%

ADMET: Metabolism

CYP1A2-inhibitor: 0.015 CYP1A2-substrate: 0.438
CYP2C19-inhibitor: 0.017 CYP2C19-substrate: 0.441
CYP2C9-inhibitor: 0.01 CYP2C9-substrate: 0.351
CYP2D6-inhibitor: 0.004 CYP2D6-substrate: 0.111
CYP3A4-inhibitor: 0.014 CYP3A4-substrate: 0.103

ADMET: Excretion

Clearance (CL): 8.594 Half-life (T1/2): 0.735

ADMET: Toxicity

hERG Blockers: 0.021 Human Hepatotoxicity (H-HT): 0.189
Drug-inuced Liver Injury (DILI): 0.493 AMES Toxicity: 0.033
Rat Oral Acute Toxicity: 0.974 Maximum Recommended Daily Dose: 0.23
Skin Sensitization: 0.572 Carcinogencity: 0.12
Eye Corrosion: 0.61 Eye Irritation: 0.176
Respiratory Toxicity: 0.57
*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.